6-[(4-chlorophenyl)methylamino]-5-nitropyridine-3-carboxylic acid

C13H10ClN3O4 — CID 81442231

IUPAC6-[(4-chlorophenyl)methylamino]-5-nitropyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(NCc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10ClN3O4/c14-10-3-1-8(2-4-10)6-15-12-11(17(20)21)5-9(7-16-12)13(18)19/h1-5,7H,6H2,(H,15,16)(H,18,19)
InChIKeyFOUOCFADGVNREG-UHFFFAOYSA-N
MW307.69 g/mol
LogP2.95
Rot. Bonds5

About 6-[(4-chlorophenyl)methylamino]-5-nitropyridine-3-carboxylic acid

6-[(4-chlorophenyl)methylamino]-5-nitropyridine-3-carboxylic acid (PubChem CID 81442231) has the molecular formula C13H10ClN3O4 and a molecular weight of 307.69 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methylamino]-5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methylamino]-5-nitropyridine-3-carboxylic acid
PubChem CID81442231
Molecular FormulaC13H10ClN3O4
Molecular Weight307.69 g/mol
Exact Mass307.04
IUPAC Name6-[(4-chlorophenyl)methylamino]-5-nitropyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(NCc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10ClN3O4/c14-10-3-1-8(2-4-10)6-15-12-11(17(20)21)5-9(7-16-12)13(18)19/h1-5,7H,6H2,(H,15,16)(H,18,19)
InChIKeyFOUOCFADGVNREG-UHFFFAOYSA-N
XLogP2.95
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.69
LogP ≤ 52.95
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methylamino]-5-nitropyridine-3-carboxylic acid?
The IUPAC name of 6-[(4-chlorophenyl)methylamino]-5-nitropyridine-3-carboxylic acid (CID 81442231) is 6-[(4-chlorophenyl)methylamino]-5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(4-chlorophenyl)methylamino]-5-nitropyridine-3-carboxylic acid?
The canonical SMILES for 6-[(4-chlorophenyl)methylamino]-5-nitropyridine-3-carboxylic acid is O=C(O)c1cnc(NCc2ccc(Cl)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 6-[(4-chlorophenyl)methylamino]-5-nitropyridine-3-carboxylic acid?
The InChIKey is FOUOCFADGVNREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O4/c14-10-3-1-8(2-4-10)6-15-12-11(17(20)21)5-9(7-16-12)13(18)19/h1-5,7H,6H2,(H,15,16)(H,18,19).
What are the key properties of 6-[(4-chlorophenyl)methylamino]-5-nitropyridine-3-carboxylic acid?
6-[(4-chlorophenyl)methylamino]-5-nitropyridine-3-carboxylic acid has a molecular weight of 307.69 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methylamino]-5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 81442231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).