3-nitro-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]pyridine-4-carbonitrile

C13H15N5O3 — CID 115696994

IUPAC3-nitro-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(NCCC(=O)N2CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H15N5O3/c14-9-10-3-5-15-13(12(10)18(20)21)16-6-4-11(19)17-7-1-2-8-17/h3,5H,1-2,4,6-8H2,(H,15,16)
InChIKeyCIMHLQPVBLIJKJ-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.29
Rot. Bonds5

About 3-nitro-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]pyridine-4-carbonitrile

3-nitro-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]pyridine-4-carbonitrile (PubChem CID 115696994) has the molecular formula C13H15N5O3 and a molecular weight of 289.29 g/mol. Its IUPAC name is 3-nitro-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]pyridine-4-carbonitrile.

Molecular Properties

Compound Name3-nitro-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]pyridine-4-carbonitrile
PubChem CID115696994
Molecular FormulaC13H15N5O3
Molecular Weight289.29 g/mol
Exact Mass289.12
IUPAC Name3-nitro-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(NCCC(=O)N2CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H15N5O3/c14-9-10-3-5-15-13(12(10)18(20)21)16-6-4-11(19)17-7-1-2-8-17/h3,5H,1-2,4,6-8H2,(H,15,16)
InChIKeyCIMHLQPVBLIJKJ-UHFFFAOYSA-N
XLogP1.29
TPSA112.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-[(4-cyano-3-nitro-2-pyridinyl)amino]-N-propan-2-ylpropanamide
CID 115697003
5-[(4-cyano-3-nitro-2-pyridinyl)amino]pentanamide
CID 106238915
3-nitro-2-(pent-4-ynylamino)pyridine-4-carbonitrile
CID 113257427
2-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-3-nitropyridine-4-carbonitrile
CID 80711380
2-[(1-aminocyclobutyl)methylamino]-3-nitropyridine-4-carbonitrile
CID 103354068
2-(cyclopropylmethylamino)-3-nitropyridine-4-carbonitrile
CID 80718010
3-nitro-2-(2-pyrrolidin-2-ylethylamino)pyridine-4-carbonitrile
CID 114794553
3-[(4-cyano-3-nitro-2-pyridinyl)amino]-2-hydroxypropanamide
CID 106170893
2-nitro-3-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzonitrile
CID 104718033
2-[(4-cyano-3-nitro-2-pyridinyl)amino]-2-methylpropanamide
CID 82813128
2-[(2-methoxy-2-methylpropyl)amino]-3-nitropyridine-4-carbonitrile
CID 113257425
N-[3-[(4-cyano-3-nitro-2-pyridinyl)amino]propyl]methanesulfonamide
CID 103764562

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]pyridine-4-carbonitrile?
The IUPAC name of 3-nitro-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]pyridine-4-carbonitrile (CID 115696994) is 3-nitro-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]pyridine-4-carbonitrile.
What is the SMILES notation for 3-nitro-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]pyridine-4-carbonitrile?
The canonical SMILES for 3-nitro-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]pyridine-4-carbonitrile is N#Cc1ccnc(NCCC(=O)N2CCCC2)c1[N+](=O)[O-].
What is the InChIKey of 3-nitro-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]pyridine-4-carbonitrile?
The InChIKey is CIMHLQPVBLIJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c14-9-10-3-5-15-13(12(10)18(20)21)16-6-4-11(19)17-7-1-2-8-17/h3,5H,1-2,4,6-8H2,(H,15,16).
What are the key properties of 3-nitro-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]pyridine-4-carbonitrile?
3-nitro-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]pyridine-4-carbonitrile has a molecular weight of 289.29 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]pyridine-4-carbonitrile is sourced from PubChem (CID 115696994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).