2-[(3-chlorophenyl)methylamino]-5-nitropyridine-3-carbonitrile

C13H9ClN4O2 — CID 60678575

IUPAC2-[(3-chlorophenyl)methylamino]-5-nitropyridine-3-carbonitrile
SMILESN#Cc1cc([N+](=O)[O-])cnc1NCc1cccc(Cl)c1
InChIInChI=1S/C13H9ClN4O2/c14-11-3-1-2-9(4-11)7-16-13-10(6-15)5-12(8-17-13)18(19)20/h1-5,8H,7H2,(H,16,17)
InChIKeyLBYAOLPOKWSJOH-UHFFFAOYSA-N
MW288.69 g/mol
LogP3.13
Rot. Bonds4

About 2-[(3-chlorophenyl)methylamino]-5-nitropyridine-3-carbonitrile

2-[(3-chlorophenyl)methylamino]-5-nitropyridine-3-carbonitrile (PubChem CID 60678575) has the molecular formula C13H9ClN4O2 and a molecular weight of 288.69 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylamino]-5-nitropyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylamino]-5-nitropyridine-3-carbonitrile
PubChem CID60678575
Molecular FormulaC13H9ClN4O2
Molecular Weight288.69 g/mol
Exact Mass288.04
IUPAC Name2-[(3-chlorophenyl)methylamino]-5-nitropyridine-3-carbonitrile
SMILESN#Cc1cc([N+](=O)[O-])cnc1NCc1cccc(Cl)c1
InChIInChI=1S/C13H9ClN4O2/c14-11-3-1-2-9(4-11)7-16-13-10(6-15)5-12(8-17-13)18(19)20/h1-5,8H,7H2,(H,16,17)
InChIKeyLBYAOLPOKWSJOH-UHFFFAOYSA-N
XLogP3.13
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.69
LogP ≤ 53.13
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-[(4-chlorophenyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 60678662
5-nitro-2-(pyridin-3-ylmethylamino)pyridine-3-carbonitrile
CID 55021305
2-[(4-cyanophenyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 60964527
5-amino-2-[(3-chlorophenyl)methylamino]pyridine-3-carbonitrile
CID 62537909
2-[(4-hydroxyphenyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 115618350
2-[(6-methoxy-3-pyridinyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 60710968
5-nitro-2-(1,3-thiazol-5-ylmethylamino)pyridine-3-carbonitrile
CID 113428816
5-nitro-2-(propylamino)pyridine-3-carbonitrile
CID 25197726
3-amino-2-[(3-chlorophenyl)methylamino]pyridine-4-carbonitrile
CID 82816673
N-[(3-chlorophenyl)methyl]-2-methyl-4-nitroaniline
CID 43425365
2-[(2-bromo-5-fluorophenyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 60968029
N-[2-(3-chlorophenyl)ethyl]-5-nitropyridin-2-amine
CID 18194894

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylamino]-5-nitropyridine-3-carbonitrile?
The IUPAC name of 2-[(3-chlorophenyl)methylamino]-5-nitropyridine-3-carbonitrile (CID 60678575) is 2-[(3-chlorophenyl)methylamino]-5-nitropyridine-3-carbonitrile.
What is the SMILES notation for 2-[(3-chlorophenyl)methylamino]-5-nitropyridine-3-carbonitrile?
The canonical SMILES for 2-[(3-chlorophenyl)methylamino]-5-nitropyridine-3-carbonitrile is N#Cc1cc([N+](=O)[O-])cnc1NCc1cccc(Cl)c1.
What is the InChIKey of 2-[(3-chlorophenyl)methylamino]-5-nitropyridine-3-carbonitrile?
The InChIKey is LBYAOLPOKWSJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4O2/c14-11-3-1-2-9(4-11)7-16-13-10(6-15)5-12(8-17-13)18(19)20/h1-5,8H,7H2,(H,16,17).
What are the key properties of 2-[(3-chlorophenyl)methylamino]-5-nitropyridine-3-carbonitrile?
2-[(3-chlorophenyl)methylamino]-5-nitropyridine-3-carbonitrile has a molecular weight of 288.69 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylamino]-5-nitropyridine-3-carbonitrile is sourced from PubChem (CID 60678575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).