4-hydroxy-3-[(3-methylquinoxalin-2-yl)amino]benzoic acid

C16H13N3O3 — CID 136699944

IUPAC4-hydroxy-3-[(3-methylquinoxalin-2-yl)amino]benzoic acid
SMILESCc1nc2ccccc2nc1Nc1cc(C(=O)O)ccc1O
InChIInChI=1S/C16H13N3O3/c1-9-15(18-12-5-3-2-4-11(12)17-9)19-13-8-10(16(21)22)6-7-14(13)20/h2-8,20H,1H3,(H,18,19)(H,21,22)
InChIKeyXINMKBHHSCWJKT-UHFFFAOYSA-N
MW295.30 g/mol
LogP3.09
Rot. Bonds3

About 4-hydroxy-3-[(3-methylquinoxalin-2-yl)amino]benzoic acid

4-hydroxy-3-[(3-methylquinoxalin-2-yl)amino]benzoic acid (PubChem CID 136699944) has the molecular formula C16H13N3O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 4-hydroxy-3-[(3-methylquinoxalin-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-hydroxy-3-[(3-methylquinoxalin-2-yl)amino]benzoic acid
PubChem CID136699944
Molecular FormulaC16H13N3O3
Molecular Weight295.30 g/mol
Exact Mass295.10
IUPAC Name4-hydroxy-3-[(3-methylquinoxalin-2-yl)amino]benzoic acid
SMILESCc1nc2ccccc2nc1Nc1cc(C(=O)O)ccc1O
InChIInChI=1S/C16H13N3O3/c1-9-15(18-12-5-3-2-4-11(12)17-9)19-13-8-10(16(21)22)6-7-14(13)20/h2-8,20H,1H3,(H,18,19)(H,21,22)
InChIKeyXINMKBHHSCWJKT-UHFFFAOYSA-N
XLogP3.09
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-3-[(3-pyrrolidin-1-ylquinoxalin-2-yl)amino]benzoic acid
CID 136699942
3-hydroxy-4-[(3-pyrrolidin-1-ylquinoxalin-2-yl)amino]benzoic acid
CID 136699974
4-methyl-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid
CID 735192
4-methyl-3-(quinazolin-4-ylamino)benzoic acid
CID 110434771
ethyl 4-[(3-methylquinoxalin-2-yl)amino]benzoate
CID 91124666
4-chloro-3-(2-hydroxyanilino)benzoic acid
CID 82537358
N-(2-methoxyphenyl)-3-methylquinoxalin-2-amine
CID 23821079
3-[(2-chloro-6-methylpyridine-4-carbonyl)amino]-4-hydroxybenzoic acid
CID 107264990
N-(1,3-dimethylpyrazol-4-yl)-3-methylquinoxalin-2-amine
CID 102806058
3,3,3-trifluoro-2-methyl-2-[(3-methylquinoxalin-2-yl)amino]propanoic acid
CID 79790688
4-hydroxy-3-[(4-hydroxy-2-methylbenzoyl)amino]benzoic acid
CID 107670939
2-[4-(2-hydroxy-5-methylanilino)quinolin-2-yl]acetic acid
CID 110435512

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(3-methylquinoxalin-2-yl)amino]benzoic acid?
The IUPAC name of 4-hydroxy-3-[(3-methylquinoxalin-2-yl)amino]benzoic acid (CID 136699944) is 4-hydroxy-3-[(3-methylquinoxalin-2-yl)amino]benzoic acid.
What is the SMILES notation for 4-hydroxy-3-[(3-methylquinoxalin-2-yl)amino]benzoic acid?
The canonical SMILES for 4-hydroxy-3-[(3-methylquinoxalin-2-yl)amino]benzoic acid is Cc1nc2ccccc2nc1Nc1cc(C(=O)O)ccc1O.
What is the InChIKey of 4-hydroxy-3-[(3-methylquinoxalin-2-yl)amino]benzoic acid?
The InChIKey is XINMKBHHSCWJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3/c1-9-15(18-12-5-3-2-4-11(12)17-9)19-13-8-10(16(21)22)6-7-14(13)20/h2-8,20H,1H3,(H,18,19)(H,21,22).
What are the key properties of 4-hydroxy-3-[(3-methylquinoxalin-2-yl)amino]benzoic acid?
4-hydroxy-3-[(3-methylquinoxalin-2-yl)amino]benzoic acid has a molecular weight of 295.30 g/mol, XLogP of 3.09, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(3-methylquinoxalin-2-yl)amino]benzoic acid is sourced from PubChem (CID 136699944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).