2-methyl-1,3-benzoxazole-4,5-dicarboxylic acid

C10H7NO5 — CID 19800639

IUPAC2-methyl-1,3-benzoxazole-4,5-dicarboxylic acid
SMILESCc1nc2c(C(=O)O)c(C(=O)O)ccc2o1
InChIInChI=1S/C10H7NO5/c1-4-11-8-6(16-4)3-2-5(9(12)13)7(8)10(14)15/h2-3H,1H3,(H,12,13)(H,14,15)
InChIKeyFPWASLQBOHZEIZ-UHFFFAOYSA-N
MW221.17 g/mol
LogP1.53
Rot. Bonds2

About 2-methyl-1,3-benzoxazole-4,5-dicarboxylic acid

2-methyl-1,3-benzoxazole-4,5-dicarboxylic acid (PubChem CID 19800639) has the molecular formula C10H7NO5 and a molecular weight of 221.17 g/mol. Its IUPAC name is 2-methyl-1,3-benzoxazole-4,5-dicarboxylic acid.

Molecular Properties

Compound Name2-methyl-1,3-benzoxazole-4,5-dicarboxylic acid
PubChem CID19800639
Molecular FormulaC10H7NO5
Molecular Weight221.17 g/mol
Exact Mass221.03
IUPAC Name2-methyl-1,3-benzoxazole-4,5-dicarboxylic acid
SMILESCc1nc2c(C(=O)O)c(C(=O)O)ccc2o1
InChIInChI=1S/C10H7NO5/c1-4-11-8-6(16-4)3-2-5(9(12)13)7(8)10(14)15/h2-3H,1H3,(H,12,13)(H,14,15)
InChIKeyFPWASLQBOHZEIZ-UHFFFAOYSA-N
XLogP1.53
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.17
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-methyl-1,3-benzoxazole-4,5-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-methyl-1,3-benzoxazol-4-yl)ethanone
CID 59626054
5-[(2S)-2-amino-3-phenylpropoxy]-2-methyl-1,3-benzoxazole-4-carboxylic acid
CID 175774251
2,4,5-trimethyl-1,3-benzoxazole
CID 54244945
methyl 2-methyl-1,3-benzoxazole-4-carboxylate
CID 14616762
benzene-1,2,3,4-tetracarboxylic acid;titanium
CID 162026487
5-hydroxy-2-(2-hydroxyphenyl)-1,3-benzoxazole-4-carboxylic acid
CID 163113225
quinoline-7,8-dicarboxylic acid
CID 19101920
benzene-1,2,3,4-tetracarboxylic acid;molecular hydrogen
CID 173173883
1-(4-methoxy-2-methyl-1,3-benzoxazol-5-yl)propan-2-one
CID 83888578
4-acetylbenzene-1,2,3-tricarboxylic acid
CID 57156687
quinoline-3,5,7,8-tetracarboxylic acid
CID 22158765
quinazoline-4,5,7,8-tetracarboxylic acid
CID 139964547

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,3-benzoxazole-4,5-dicarboxylic acid?
The IUPAC name of 2-methyl-1,3-benzoxazole-4,5-dicarboxylic acid (CID 19800639) is 2-methyl-1,3-benzoxazole-4,5-dicarboxylic acid.
What is the SMILES notation for 2-methyl-1,3-benzoxazole-4,5-dicarboxylic acid?
The canonical SMILES for 2-methyl-1,3-benzoxazole-4,5-dicarboxylic acid is Cc1nc2c(C(=O)O)c(C(=O)O)ccc2o1.
What is the InChIKey of 2-methyl-1,3-benzoxazole-4,5-dicarboxylic acid?
The InChIKey is FPWASLQBOHZEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO5/c1-4-11-8-6(16-4)3-2-5(9(12)13)7(8)10(14)15/h2-3H,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-methyl-1,3-benzoxazole-4,5-dicarboxylic acid?
2-methyl-1,3-benzoxazole-4,5-dicarboxylic acid has a molecular weight of 221.17 g/mol, XLogP of 1.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3-benzoxazole-4,5-dicarboxylic acid is sourced from PubChem (CID 19800639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).