2-(5-amino-2-chloroanilino)-5-nitropyridine-3-carbonitrile

C12H8ClN5O2 — CID 62099572

IUPAC2-(5-amino-2-chloroanilino)-5-nitropyridine-3-carbonitrile
SMILESN#Cc1cc([N+](=O)[O-])cnc1Nc1cc(N)ccc1Cl
InChIInChI=1S/C12H8ClN5O2/c13-10-2-1-8(15)4-11(10)17-12-7(5-14)3-9(6-16-12)18(19)20/h1-4,6H,15H2,(H,16,17)
InChIKeyLWKPMEKLCGSLFT-UHFFFAOYSA-N
MW289.68 g/mol
LogP2.84
Rot. Bonds3

About 2-(5-amino-2-chloroanilino)-5-nitropyridine-3-carbonitrile

2-(5-amino-2-chloroanilino)-5-nitropyridine-3-carbonitrile (PubChem CID 62099572) has the molecular formula C12H8ClN5O2 and a molecular weight of 289.68 g/mol. Its IUPAC name is 2-(5-amino-2-chloroanilino)-5-nitropyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(5-amino-2-chloroanilino)-5-nitropyridine-3-carbonitrile
PubChem CID62099572
Molecular FormulaC12H8ClN5O2
Molecular Weight289.68 g/mol
Exact Mass289.04
IUPAC Name2-(5-amino-2-chloroanilino)-5-nitropyridine-3-carbonitrile
SMILESN#Cc1cc([N+](=O)[O-])cnc1Nc1cc(N)ccc1Cl
InChIInChI=1S/C12H8ClN5O2/c13-10-2-1-8(15)4-11(10)17-12-7(5-14)3-9(6-16-12)18(19)20/h1-4,6H,15H2,(H,16,17)
InChIKeyLWKPMEKLCGSLFT-UHFFFAOYSA-N
XLogP2.84
TPSA117.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.68
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-2-chloroanilino)-5-nitropyridine-3-carbonitrile?
The IUPAC name of 2-(5-amino-2-chloroanilino)-5-nitropyridine-3-carbonitrile (CID 62099572) is 2-(5-amino-2-chloroanilino)-5-nitropyridine-3-carbonitrile.
What is the SMILES notation for 2-(5-amino-2-chloroanilino)-5-nitropyridine-3-carbonitrile?
The canonical SMILES for 2-(5-amino-2-chloroanilino)-5-nitropyridine-3-carbonitrile is N#Cc1cc([N+](=O)[O-])cnc1Nc1cc(N)ccc1Cl.
What is the InChIKey of 2-(5-amino-2-chloroanilino)-5-nitropyridine-3-carbonitrile?
The InChIKey is LWKPMEKLCGSLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN5O2/c13-10-2-1-8(15)4-11(10)17-12-7(5-14)3-9(6-16-12)18(19)20/h1-4,6H,15H2,(H,16,17).
What are the key properties of 2-(5-amino-2-chloroanilino)-5-nitropyridine-3-carbonitrile?
2-(5-amino-2-chloroanilino)-5-nitropyridine-3-carbonitrile has a molecular weight of 289.68 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-2-chloroanilino)-5-nitropyridine-3-carbonitrile is sourced from PubChem (CID 62099572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).