5-[(5-bromo-3-nitro-2-pyridinyl)amino]-2-methylbenzoic acid

C13H10BrN3O4 — CID 63652651

IUPAC5-[(5-bromo-3-nitro-2-pyridinyl)amino]-2-methylbenzoic acid
SMILESCc1ccc(Nc2ncc(Br)cc2[N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C13H10BrN3O4/c1-7-2-3-9(5-10(7)13(18)19)16-12-11(17(20)21)4-8(14)6-15-12/h2-6H,1H3,(H,15,16)(H,18,19)
InChIKeyOKYXXQNMLDFFDA-UHFFFAOYSA-N
MW352.14 g/mol
LogP3.50
Rot. Bonds4

About 5-[(5-bromo-3-nitro-2-pyridinyl)amino]-2-methylbenzoic acid

5-[(5-bromo-3-nitro-2-pyridinyl)amino]-2-methylbenzoic acid (PubChem CID 63652651) has the molecular formula C13H10BrN3O4 and a molecular weight of 352.14 g/mol. Its IUPAC name is 5-[(5-bromo-3-nitro-2-pyridinyl)amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[(5-bromo-3-nitro-2-pyridinyl)amino]-2-methylbenzoic acid
PubChem CID63652651
Molecular FormulaC13H10BrN3O4
Molecular Weight352.14 g/mol
Exact Mass350.99
IUPAC Name5-[(5-bromo-3-nitro-2-pyridinyl)amino]-2-methylbenzoic acid
SMILESCc1ccc(Nc2ncc(Br)cc2[N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C13H10BrN3O4/c1-7-2-3-9(5-10(7)13(18)19)16-12-11(17(20)21)4-8(14)6-15-12/h2-6H,1H3,(H,15,16)(H,18,19)
InChIKeyOKYXXQNMLDFFDA-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

5-bromo-N-(3,4-dimethylphenyl)-3-nitropyridin-2-amine
CID 63462334
5-bromo-N-(4-bromophenyl)-3-nitropyridin-2-amine
CID 63462190
5-(5-bromo-2-methylanilino)-2-nitrobenzoic acid
CID 43806169
2-fluoro-4-[(5-methyl-3-nitro-2-pyridinyl)amino]benzoic acid
CID 107793252
5-bromo-N-(4-methoxyphenyl)-3-nitropyridin-2-amine
CID 61375081
2-methyl-5-[(3-nitro-4-pyridinyl)amino]benzoic acid
CID 63653876
4-[(5-bromo-3-nitro-2-pyridinyl)amino]benzene-1,2-dicarbonitrile
CID 107793116
4-(4-bromo-2-nitroanilino)-2-methylbenzoic acid
CID 63499500
2-methyl-5-(4-methyl-2-nitroanilino)benzoic acid
CID 63654393
6-(3-bromo-5-methylanilino)-5-nitropyridine-3-carboxylic acid
CID 107584155
2-methyl-4-[(3-methyl-5-nitro-2-pyridinyl)amino]benzoic acid
CID 62476845
3-[(5-bromo-3-nitro-2-pyridinyl)amino]propanoic acid
CID 61229415

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-3-nitro-2-pyridinyl)amino]-2-methylbenzoic acid?
The IUPAC name of 5-[(5-bromo-3-nitro-2-pyridinyl)amino]-2-methylbenzoic acid (CID 63652651) is 5-[(5-bromo-3-nitro-2-pyridinyl)amino]-2-methylbenzoic acid.
What is the SMILES notation for 5-[(5-bromo-3-nitro-2-pyridinyl)amino]-2-methylbenzoic acid?
The canonical SMILES for 5-[(5-bromo-3-nitro-2-pyridinyl)amino]-2-methylbenzoic acid is Cc1ccc(Nc2ncc(Br)cc2[N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 5-[(5-bromo-3-nitro-2-pyridinyl)amino]-2-methylbenzoic acid?
The InChIKey is OKYXXQNMLDFFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O4/c1-7-2-3-9(5-10(7)13(18)19)16-12-11(17(20)21)4-8(14)6-15-12/h2-6H,1H3,(H,15,16)(H,18,19).
What are the key properties of 5-[(5-bromo-3-nitro-2-pyridinyl)amino]-2-methylbenzoic acid?
5-[(5-bromo-3-nitro-2-pyridinyl)amino]-2-methylbenzoic 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 5-[(5-bromo-3-nitro-2-pyridinyl)amino]-2-methylbenzoic acid is sourced from PubChem (CID 63652651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).