2-methyl-4-(quinoxalin-2-ylamino)benzoic acid

C16H13N3O2 — CID 62360974

IUPAC2-methyl-4-(quinoxalin-2-ylamino)benzoic acid
SMILESCc1cc(Nc2cnc3ccccc3n2)ccc1C(=O)O
InChIInChI=1S/C16H13N3O2/c1-10-8-11(6-7-12(10)16(20)21)18-15-9-17-13-4-2-3-5-14(13)19-15/h2-9H,1H3,(H,18,19)(H,20,21)
InChIKeyIRIIVHZQPKEBBB-UHFFFAOYSA-N
MW279.30 g/mol
LogP3.38
Rot. Bonds3

About 2-methyl-4-(quinoxalin-2-ylamino)benzoic acid

2-methyl-4-(quinoxalin-2-ylamino)benzoic acid (PubChem CID 62360974) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-methyl-4-(quinoxalin-2-ylamino)benzoic acid.

Molecular Properties

Compound Name2-methyl-4-(quinoxalin-2-ylamino)benzoic acid
PubChem CID62360974
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name2-methyl-4-(quinoxalin-2-ylamino)benzoic acid
SMILESCc1cc(Nc2cnc3ccccc3n2)ccc1C(=O)O
InChIInChI=1S/C16H13N3O2/c1-10-8-11(6-7-12(10)16(20)21)18-15-9-17-13-4-2-3-5-14(13)19-15/h2-9H,1H3,(H,18,19)(H,20,21)
InChIKeyIRIIVHZQPKEBBB-UHFFFAOYSA-N
XLogP3.38
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(6-chloropyrazin-2-yl)amino]-2-methylbenzoic acid
CID 114335396
4-N-(4,6-dimethylpyrimidin-2-yl)-1-N-quinoxalin-2-ylbenzene-1,4-diamine
CID 108777589
4-(2,1-benzothiazol-3-ylamino)-2-methylbenzoic acid
CID 66356121
2-methyl-4-[(3-methylpyrazin-2-yl)amino]benzoic acid
CID 83065152
4-[[3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]benzoic acid
CID 118279033
4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylbenzoic acid
CID 136958715
4-(4-bromo-3,5-dimethylanilino)-2-methylbenzoic acid
CID 107575463
2-methyl-4-[4-(trifluoromethyl)anilino]benzoic acid
CID 63499677
4-(3,4-difluoroanilino)-2-methylbenzoic acid
CID 113399992
2-(3,4-dimethoxyanilino)quinoline-4-carboxylic acid
CID 5076484
2-methyl-4-[(1-methylimidazol-2-yl)amino]benzoic acid
CID 62131138
2-methyl-4-[(3-methyl-5-nitro-2-pyridinyl)amino]benzoic acid
CID 62476845

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(quinoxalin-2-ylamino)benzoic acid?
The IUPAC name of 2-methyl-4-(quinoxalin-2-ylamino)benzoic acid (CID 62360974) is 2-methyl-4-(quinoxalin-2-ylamino)benzoic acid.
What is the SMILES notation for 2-methyl-4-(quinoxalin-2-ylamino)benzoic acid?
The canonical SMILES for 2-methyl-4-(quinoxalin-2-ylamino)benzoic acid is Cc1cc(Nc2cnc3ccccc3n2)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-(quinoxalin-2-ylamino)benzoic acid?
The InChIKey is IRIIVHZQPKEBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2/c1-10-8-11(6-7-12(10)16(20)21)18-15-9-17-13-4-2-3-5-14(13)19-15/h2-9H,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-methyl-4-(quinoxalin-2-ylamino)benzoic acid?
2-methyl-4-(quinoxalin-2-ylamino)benzoic acid has a molecular weight of 279.30 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(quinoxalin-2-ylamino)benzoic acid is sourced from PubChem (CID 62360974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).