4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-nitrobenzonitrile

C12H12N4O3 — CID 168660799

IUPAC4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-nitrobenzonitrile
SMILESN#Cc1ccc(N2CC(CN)CC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H12N4O3/c13-5-8-1-2-10(11(3-8)16(18)19)15-7-9(6-14)4-12(15)17/h1-3,9H,4,6-7,14H2
InChIKeyVWJIGPIPJBJGDI-UHFFFAOYSA-N
MW260.25 g/mol
LogP0.78
Rot. Bonds3

About 4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-nitrobenzonitrile

4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-nitrobenzonitrile (PubChem CID 168660799) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is 4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-nitrobenzonitrile
PubChem CID168660799
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Name4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-nitrobenzonitrile
SMILESN#Cc1ccc(N2CC(CN)CC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H12N4O3/c13-5-8-1-2-10(11(3-8)16(18)19)15-7-9(6-14)4-12(15)17/h1-3,9H,4,6-7,14H2
InChIKeyVWJIGPIPJBJGDI-UHFFFAOYSA-N
XLogP0.78
TPSA113.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[3-(aminomethyl)pyrrolidin-1-yl]-3-nitrobenzonitrile
CID 55030903
methyl 4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-nitrobenzoate
CID 168659478
4-(aminomethyl)-1-(2-hydroxy-4-nitrophenyl)pyrrolidin-2-one
CID 168660857
4-(aminomethyl)-1-(2,5-dimethyl-4-nitrophenyl)pyrrolidin-2-one
CID 168659978
2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzonitrile
CID 168660605
5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-pyrrolidin-1-ylbenzonitrile
CID 168660647
3-chloro-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzonitrile
CID 168663652
4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzonitrile
CID 40560292
3-ethyl-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzonitrile
CID 168669889
4-(aminomethyl)-1-(2-bromo-6-nitrophenyl)pyrrolidin-2-one
CID 168660554
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzonitrile
CID 93245653
4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzonitrile
CID 93245651

Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-nitrobenzonitrile?
The IUPAC name of 4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-nitrobenzonitrile (CID 168660799) is 4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-nitrobenzonitrile?
The canonical SMILES for 4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-nitrobenzonitrile is N#Cc1ccc(N2CC(CN)CC2=O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-nitrobenzonitrile?
The InChIKey is VWJIGPIPJBJGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c13-5-8-1-2-10(11(3-8)16(18)19)15-7-9(6-14)4-12(15)17/h1-3,9H,4,6-7,14H2.
What are the key properties of 4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-nitrobenzonitrile?
4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-nitrobenzonitrile has a molecular weight of 260.25 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-nitrobenzonitrile is sourced from PubChem (CID 168660799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).