6-(2-chloro-6-methylanilino)-5-nitropyridine-2-carboxylic acid

C13H10ClN3O4 — CID 114404275

IUPAC6-(2-chloro-6-methylanilino)-5-nitropyridine-2-carboxylic acid
SMILESCc1cccc(Cl)c1Nc1nc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H10ClN3O4/c1-7-3-2-4-8(14)11(7)16-12-10(17(20)21)6-5-9(15-12)13(18)19/h2-6H,1H3,(H,15,16)(H,18,19)
InChIKeyYAIXPVXPBHCMGQ-UHFFFAOYSA-N
MW307.69 g/mol
LogP3.39
Rot. Bonds4

About 6-(2-chloro-6-methylanilino)-5-nitropyridine-2-carboxylic acid

6-(2-chloro-6-methylanilino)-5-nitropyridine-2-carboxylic acid (PubChem CID 114404275) has the molecular formula C13H10ClN3O4 and a molecular weight of 307.69 g/mol. Its IUPAC name is 6-(2-chloro-6-methylanilino)-5-nitropyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(2-chloro-6-methylanilino)-5-nitropyridine-2-carboxylic acid
PubChem CID114404275
Molecular FormulaC13H10ClN3O4
Molecular Weight307.69 g/mol
Exact Mass307.04
IUPAC Name6-(2-chloro-6-methylanilino)-5-nitropyridine-2-carboxylic acid
SMILESCc1cccc(Cl)c1Nc1nc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H10ClN3O4/c1-7-3-2-4-8(14)11(7)16-12-10(17(20)21)6-5-9(15-12)13(18)19/h2-6H,1H3,(H,15,16)(H,18,19)
InChIKeyYAIXPVXPBHCMGQ-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

6-(2,3-dichloroanilino)-5-nitropyridine-2-carboxylic acid
CID 114403546
2-(2-chloro-6-methylanilino)-1,3-thiazole-4-carboxylic acid
CID 80569393
6-(4-chloro-3-fluoroanilino)-5-nitropyridine-2-carboxylic acid
CID 114403831
6-(2-iodoanilino)-5-nitropyridine-2-carboxylic acid
CID 114403569
6-[(2-chloro-6-methylphenyl)carbamoyl]pyridine-2-carboxylic acid
CID 66254491
6-(ethylamino)-5-nitropyridine-2-carboxylic acid
CID 114403392
5-(2-chloro-6-methylanilino)pyrazine-2-carboxylic acid
CID 107372478
6-(4-ethylanilino)-5-nitropyridine-2-carboxylic acid
CID 114403497
5-nitro-6-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]pyridine-2-carboxylic acid
CID 114403855
2-(2-chloro-6-methylanilino)-4-nitrobenzoic acid
CID 66256865
6-(2,6-dichloroanilino)-5-nitropyridine-3-carboxylic acid
CID 81448213
6-(2-fluoro-3-methylphenoxy)-5-nitropyridine-2-carboxylic acid
CID 107656824

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-6-methylanilino)-5-nitropyridine-2-carboxylic acid?
The IUPAC name of 6-(2-chloro-6-methylanilino)-5-nitropyridine-2-carboxylic acid (CID 114404275) is 6-(2-chloro-6-methylanilino)-5-nitropyridine-2-carboxylic acid.
What is the SMILES notation for 6-(2-chloro-6-methylanilino)-5-nitropyridine-2-carboxylic acid?
The canonical SMILES for 6-(2-chloro-6-methylanilino)-5-nitropyridine-2-carboxylic acid is Cc1cccc(Cl)c1Nc1nc(C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 6-(2-chloro-6-methylanilino)-5-nitropyridine-2-carboxylic acid?
The InChIKey is YAIXPVXPBHCMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O4/c1-7-3-2-4-8(14)11(7)16-12-10(17(20)21)6-5-9(15-12)13(18)19/h2-6H,1H3,(H,15,16)(H,18,19).
What are the key properties of 6-(2-chloro-6-methylanilino)-5-nitropyridine-2-carboxylic acid?
6-(2-chloro-6-methylanilino)-5-nitropyridine-2-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-(2-chloro-6-methylanilino)-5-nitropyridine-2-carboxylic acid is sourced from PubChem (CID 114404275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).