o-Tolunitrile

Details

• Internal ID: cd36879e-62d4-483a-b7d7-6a75f7f21b9c
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzonitriles
• IUPAC Name: 2-methylbenzonitrile
• SMILES (Canonical): CC1=CC=CC=C1C#N
• SMILES (Isomeric): CC1=CC=CC=C1C#N
• InChI: InChI=1S/C8H7N/c1-7-4-2-3-5-8(7)6-9/h2-5H,1H3
• InChI Key: NWPNXBQSRGKSJB-UHFFFAOYSA-N
• Popularity: 229 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₇N
• Molecular Weight: 117.15 g/mol
• Exact Mass: 117.057849228 g/mol
• Topological Polar Surface Area (TPSA): 23.80 Ų
• XlogP: 2.20

Synonyms

• 2-METHYLBENZONITRILE
• 529-19-1
• 2-Cyanotoluene
• o-Toluonitrile
• o-Methylbenzonitrile
• o-Cyanotoluene
• o-Tolylnitrile
• Benzonitrile, 2-methyl-
• o-Toluic nitrile
• 2-Methylbenzenecarbonitrile
• 2-Tolunitrile
• 1-Methyl-2-cyanobenzene
• 2-Toluenkarbonitril
• NSC 66549
• 2-methyl-benzonitrile
• O-TOLUNITRILE-D7
• MFCD00001792
• DTXSID6022050
• 3048F2A3KT
• NSC-66549
• 1138681-69-2
• Benzonitrile, methyl-
• ortho-Tolunitrile
• 2-Toluenkarbonitril [Czech]
• CCRIS 1286
• METHYLBENZONITRILE
• EINECS 208-451-7
• toluonitrile
• Tolunitrile
• orthotolunitrile
• o-tolunitril
• UNII-3048F2A3KT
• o-tolyl cyanide
• AI3-17128
• 25550-22-5
• NSC66549
• TOLUNITRILE, O-
• 1-Cyano-2-methylbenzene
• O-TOLUNITRILE [MI]
• WLN: NCR B1
• SCHEMBL74392
• MLS002415767
• DTXCID702050
• CHEMBL1361840
• HMS3039P17
• AMY40128
• o-Tolunitrile, >=97.0% (GC)
• Tox21_200324
• AKOS000120443
• AC-3136
• NCGC00091316-01
• NCGC00091316-02
• NCGC00257878-01
• AS-56478
• CAS-529-19-1
• SMR001370922
• FT-0651216
• T0306
• EN300-20470
• A829308
• Q22830837
• F0001-1362
• Z104478334
• InChI=1/C8H7N/c1-7-4-2-3-5-8(7)6-9/h2-5H,1H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	93.86%	93.65%
CHEMBL221	P23219	Cyclooxygenase-1	90.83%	90.17%
CHEMBL2535	P11166	Glucose transporter	90.50%	98.75%
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	90.39%	96.42%
CHEMBL1871	P10275	Androgen Receptor	90.10%	96.43%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	88.74%	94.80%
CHEMBL2581	P07339	Cathepsin D	86.64%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.28%	95.56%
CHEMBL1913	P09619	Platelet-derived growth factor receptor beta	83.86%	95.70%
CHEMBL3401	O75469	Pregnane X receptor	81.44%	94.73%

Plants that contains it

• Festuca arundinacea
• Glycyrrhiza glabra

Cross-Links

• PubChem: 10721
• LOTUS: LTS0164681
• wikiData: Q22830837