N-Nitrosopyrrolidine

Details

• Internal ID: 085491bc-314b-4ade-8f32-d44257508d2d
• Taxonomy: Organoheterocyclic compounds > Pyrrolidines
• IUPAC Name: 1-nitrosopyrrolidine
• SMILES (Canonical): C1CCN(C1)N=O
• SMILES (Isomeric): C1CCN(C1)N=O
• InChI: InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2
• InChI Key: WNYADZVDBIBLJJ-UHFFFAOYSA-N
• Popularity: 642 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₈N₂O
• Molecular Weight: 100.12 g/mol
• Exact Mass: 100.063662883 g/mol
• Topological Polar Surface Area (TPSA): 32.70 Ų
• XlogP: -0.20

Synonyms

• N-NITROSOPYRROLIDINE
• 930-55-2
• Pyrrolidine, 1-nitroso-
• NPYR
• No-pyr
• Nitrosopyrrolidine
• N-Nitrosopyrrolidin
• 1-Pyrrolidinamine, N-nitroso-
• N-Nitroso-pyrrolidine
• 1-nitroso-Pyrrolidine
• n-nitrosopyrrolidine-d8
• 1-Nitrosopyrrolidine-d4
• SZ4J5WK201
• 57371-40-1
• DTXSID8021062
• CHEBI:82362
• NSC-18797
• N-PYR
• 1219802-09-1
• 35884-45-8
• DTXCID701062
• RCRA waste number U180
• NSC 18797
• CAS-930-55-2
• N-Nitrosopyrrolidin [German]
• CCRIS 478
• Pyrrole, tetrahydro-N-nitroso-
• Pyrrolidine, nitroso-
• HSDB 5116
• EINECS 213-218-8
• RCRA waste no. U180
• BRN 0107615
• UNII-SZ4J5WK201
• AI3-62030
• Pyrrolidine, 1-nitroso-; 1-Nitrosopyrrolidine; N-Nitrosopyrrolidine; NPYR; NSC 18797
• Nitroso-Pyrrolidine
• WLN: T5NTJ ANO
• 1-Nitrosopyrrolidine, 99%
• N-Nitroso-1-Pyrrolidinamine
• Tetrahydro-N-nitroso-Pyrrole
• N-Nitrosopyrrolidine (NPYR)
• 5-20-01-00521 (Beilstein Handbook Reference)
• SCHEMBL606668
• CHEMBL351175
• N-NITROSOPYRROLIDINE [MI]
• WNYADZVDBIBLJJ-UHFFFAOYSA-N
• N-NITROSOPYRROLIDINE [HSDB]
• N-NITROSOPYRROLIDINE [IARC]
• NSC18797
• Tox21_202356
• Tox21_302913
• MFCD00003166
• AKOS006227868
• NCGC00249214-01
• NCGC00256421-01
• NCGC00259905-01
• BS-17894
• SY115826
• FT-0633121
• C19285
• D82025
• N-Nitrosopyrrolidine 10 microg/mL in Methanol
• N-Nitrosopyrrolidine 100 microg/mL in Methanol
• EN300-1296527
• Q22138421
• InChI=1/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H

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
CHEMBL4040	P28482	MAP kinase ERK2	92.39%	83.82%
CHEMBL1978	P11511	Cytochrome P450 19A1	86.33%	91.76%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.26%	96.09%

Plants that contains it

• Brassica oleracea
• Capsicum annuum
• Nicotiana tabacum

Cross-Links

• PubChem: 13591
• LOTUS: LTS0107510
• wikiData: Q22138421