6-(3-chloroanilino)-2-methyl-5-nitropyridine-3-carboxylic acid

C13H10ClN3O4 — CID 166667358

IUPAC6-(3-chloroanilino)-2-methyl-5-nitropyridine-3-carboxylic acid
SMILESCc1nc(Nc2cccc(Cl)c2)c([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C13H10ClN3O4/c1-7-10(13(18)19)6-11(17(20)21)12(15-7)16-9-4-2-3-8(14)5-9/h2-6H,1H3,(H,15,16)(H,18,19)
InChIKeyVTIKALGUBVOFDU-UHFFFAOYSA-N
MW307.69 g/mol
LogP3.39
Rot. Bonds4

About 6-(3-chloroanilino)-2-methyl-5-nitropyridine-3-carboxylic acid

6-(3-chloroanilino)-2-methyl-5-nitropyridine-3-carboxylic acid (PubChem CID 166667358) has the molecular formula C13H10ClN3O4 and a molecular weight of 307.69 g/mol. Its IUPAC name is 6-(3-chloroanilino)-2-methyl-5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(3-chloroanilino)-2-methyl-5-nitropyridine-3-carboxylic acid
PubChem CID166667358
Molecular FormulaC13H10ClN3O4
Molecular Weight307.69 g/mol
Exact Mass307.04
IUPAC Name6-(3-chloroanilino)-2-methyl-5-nitropyridine-3-carboxylic acid
SMILESCc1nc(Nc2cccc(Cl)c2)c([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C13H10ClN3O4/c1-7-10(13(18)19)6-11(17(20)21)12(15-7)16-9-4-2-3-8(14)5-9/h2-6H,1H3,(H,15,16)(H,18,19)
InChIKeyVTIKALGUBVOFDU-UHFFFAOYSA-N
XLogP3.39
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.69
LogP ≤ 53.39
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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Related Compounds

5-carbamoyl-2-methyl-6-(3-methylanilino)pyridine-3-carboxylic acid
CID 3077601
N-(3-chlorophenyl)-2-methyl-3-nitrobenzamide
CID 803481
4-(3-chloroanilino)-6-methyl-1H-pyrrolo[3,2-c]pyridine-7-carboxylic acid
CID 69371562
4-(3-chloroanilino)pyrimidine-5-carboxylic acid
CID 28906082
N'-[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide
CID 22532517
4-(3-chloroanilino)-3-methyl-[1,2]thiazolo[4,5-c]quinoline-7-carboxylic acid
CID 168967659
2-(3-chloroanilino)-6-methoxyquinoline-3-carboxylic acid
CID 10131496
2-N-(3-chlorophenyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine
CID 3756712
3-amino-6-(3-chloroanilino)pyridazine-4-carboxylic acid
CID 117103127
2-chloro-4-[(1-methyl-4-nitropyrazol-3-yl)amino]benzoic acid
CID 103079283
3-chloroaniline;2-(3-chloroanilino)pyridine-3-carboxylic acid
CID 158959245
2-fluoro-4-[(5-methyl-3-nitro-2-pyridinyl)amino]benzoic acid
CID 107793252

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloroanilino)-2-methyl-5-nitropyridine-3-carboxylic acid?
The IUPAC name of 6-(3-chloroanilino)-2-methyl-5-nitropyridine-3-carboxylic acid (CID 166667358) is 6-(3-chloroanilino)-2-methyl-5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 6-(3-chloroanilino)-2-methyl-5-nitropyridine-3-carboxylic acid?
The canonical SMILES for 6-(3-chloroanilino)-2-methyl-5-nitropyridine-3-carboxylic acid is Cc1nc(Nc2cccc(Cl)c2)c([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 6-(3-chloroanilino)-2-methyl-5-nitropyridine-3-carboxylic acid?
The InChIKey is VTIKALGUBVOFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O4/c1-7-10(13(18)19)6-11(17(20)21)12(15-7)16-9-4-2-3-8(14)5-9/h2-6H,1H3,(H,15,16)(H,18,19).
What are the key properties of 6-(3-chloroanilino)-2-methyl-5-nitropyridine-3-carboxylic acid?
6-(3-chloroanilino)-2-methyl-5-nitropyridine-3-carboxylic acid has a molecular weight of 307.69 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloroanilino)-2-methyl-5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 166667358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).