6-(3-bromo-5-methylanilino)-5-nitropyridine-3-carboxylic acid

C13H10BrN3O4 — CID 107584155

IUPAC6-(3-bromo-5-methylanilino)-5-nitropyridine-3-carboxylic acid
SMILESCc1cc(Br)cc(Nc2ncc(C(=O)O)cc2[N+](=O)[O-])c1
InChIInChI=1S/C13H10BrN3O4/c1-7-2-9(14)5-10(3-7)16-12-11(17(20)21)4-8(6-15-12)13(18)19/h2-6H,1H3,(H,15,16)(H,18,19)
InChIKeySHPJPGPMAUZQOW-UHFFFAOYSA-N
MW352.14 g/mol
LogP3.50
Rot. Bonds4

About 6-(3-bromo-5-methylanilino)-5-nitropyridine-3-carboxylic acid

6-(3-bromo-5-methylanilino)-5-nitropyridine-3-carboxylic acid (PubChem CID 107584155) has the molecular formula C13H10BrN3O4 and a molecular weight of 352.14 g/mol. Its IUPAC name is 6-(3-bromo-5-methylanilino)-5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(3-bromo-5-methylanilino)-5-nitropyridine-3-carboxylic acid
PubChem CID107584155
Molecular FormulaC13H10BrN3O4
Molecular Weight352.14 g/mol
Exact Mass350.99
IUPAC Name6-(3-bromo-5-methylanilino)-5-nitropyridine-3-carboxylic acid
SMILESCc1cc(Br)cc(Nc2ncc(C(=O)O)cc2[N+](=O)[O-])c1
InChIInChI=1S/C13H10BrN3O4/c1-7-2-9(14)5-10(3-7)16-12-11(17(20)21)4-8(6-15-12)13(18)19/h2-6H,1H3,(H,15,16)(H,18,19)
InChIKeySHPJPGPMAUZQOW-UHFFFAOYSA-N
XLogP3.50
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.14
LogP ≤ 53.50
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-(3-fluoro-5-methylanilino)-5-nitropyridine-3-carboxylic acid
CID 81446916
N-(3,5-dimethylphenyl)-3,5-dinitropyridin-2-amine
CID 2858015
6-(2-bromoanilino)-5-nitropyridine-3-carboxylic acid
CID 81437692
6-(tert-butylamino)-5-nitropyridine-3-carboxylic acid
CID 80502721
6-hydrazinyl-5-nitropyridine-3-carboxylic acid
CID 82862825
6-[(1-ethylpyrazol-4-yl)amino]-5-nitropyridine-3-carboxylic acid
CID 81438375
5-[(5-bromo-3-nitro-2-pyridinyl)amino]-2-methylbenzoic acid
CID 63652651
6-[(4-methylphenyl)methylamino]-5-nitropyridine-3-carboxylic acid
CID 81442087
6-(2,6-dichloroanilino)-5-nitropyridine-3-carboxylic acid
CID 81448213
2-fluoro-4-[(5-methyl-3-nitro-2-pyridinyl)amino]benzoic acid
CID 107793252
5-nitro-6-(2,4,4-trimethylpentan-2-ylamino)pyridine-3-carboxylic acid
CID 81446793
6-(2,5-difluoroanilino)-5-nitropyridine-3-carboxylic acid
CID 81441461

Frequently Asked Questions

What is the IUPAC name of 6-(3-bromo-5-methylanilino)-5-nitropyridine-3-carboxylic acid?
The IUPAC name of 6-(3-bromo-5-methylanilino)-5-nitropyridine-3-carboxylic acid (CID 107584155) is 6-(3-bromo-5-methylanilino)-5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 6-(3-bromo-5-methylanilino)-5-nitropyridine-3-carboxylic acid?
The canonical SMILES for 6-(3-bromo-5-methylanilino)-5-nitropyridine-3-carboxylic acid is Cc1cc(Br)cc(Nc2ncc(C(=O)O)cc2[N+](=O)[O-])c1.
What is the InChIKey of 6-(3-bromo-5-methylanilino)-5-nitropyridine-3-carboxylic acid?
The InChIKey is SHPJPGPMAUZQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O4/c1-7-2-9(14)5-10(3-7)16-12-11(17(20)21)4-8(6-15-12)13(18)19/h2-6H,1H3,(H,15,16)(H,18,19).
What are the key properties of 6-(3-bromo-5-methylanilino)-5-nitropyridine-3-carboxylic acid?
6-(3-bromo-5-methylanilino)-5-nitropyridine-3-carboxylic acid has a molecular weight of 352.14 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromo-5-methylanilino)-5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 107584155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).