2-nitro-3-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzonitrile

C13H14N4O3 — CID 104718033

IUPAC2-nitro-3-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzonitrile
SMILESN#Cc1cccc(NCC(=O)N2CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O3/c14-8-10-4-3-5-11(13(10)17(19)20)15-9-12(18)16-6-1-2-7-16/h3-5,15H,1-2,6-7,9H2
InChIKeyAOMNSHSXNBLISG-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.50
Rot. Bonds4

About 2-nitro-3-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzonitrile

2-nitro-3-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzonitrile (PubChem CID 104718033) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 2-nitro-3-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzonitrile.

Molecular Properties

Compound Name2-nitro-3-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzonitrile
PubChem CID104718033
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name2-nitro-3-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzonitrile
SMILESN#Cc1cccc(NCC(=O)N2CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O3/c14-8-10-4-3-5-11(13(10)17(19)20)15-9-12(18)16-6-1-2-7-16/h3-5,15H,1-2,6-7,9H2
InChIKeyAOMNSHSXNBLISG-UHFFFAOYSA-N
XLogP1.50
TPSA99.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.50
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

2-nitro-3-[(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile
CID 104719942
2-[(2-oxo-2-piperidin-1-ylethyl)amino]benzonitrile
CID 28580921
2-(3-cyano-2-nitroanilino)-N,N-dimethylacetamide
CID 113444929
2-(3-cyano-2-nitroanilino)-N-ethylacetamide
CID 104717679
3-(3-cyano-2-nitroanilino)-2-methylpropanoic acid
CID 104717341
5-fluoro-2-[(2-oxo-2-piperidin-1-ylethyl)amino]benzonitrile
CID 79771129
ethyl 3-(3-cyano-2-nitroanilino)propanoate
CID 113444888
3-nitro-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]pyridine-4-carbonitrile
CID 115696994
2-nitro-3-(2,3,3-trimethylbutylamino)benzonitrile
CID 104718022
3-[(4-hydroxyphenyl)methylamino]-2-nitrobenzonitrile
CID 114332529
3-[(2-hydroxy-4-methylpentyl)amino]-2-nitrobenzonitrile
CID 107153419
2-cyano-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 110712533

Frequently Asked Questions

What is the IUPAC name of 2-nitro-3-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzonitrile?
The IUPAC name of 2-nitro-3-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzonitrile (CID 104718033) is 2-nitro-3-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzonitrile.
What is the SMILES notation for 2-nitro-3-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzonitrile?
The canonical SMILES for 2-nitro-3-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzonitrile is N#Cc1cccc(NCC(=O)N2CCCC2)c1[N+](=O)[O-].
What is the InChIKey of 2-nitro-3-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzonitrile?
The InChIKey is AOMNSHSXNBLISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c14-8-10-4-3-5-11(13(10)17(19)20)15-9-12(18)16-6-1-2-7-16/h3-5,15H,1-2,6-7,9H2.
What are the key properties of 2-nitro-3-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzonitrile?
2-nitro-3-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzonitrile has a molecular weight of 274.28 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-3-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzonitrile is sourced from PubChem (CID 104718033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).