2-(3-methyl-1,2-benzoxazol-5-yl)-2-oxoacetic acid

C10H7NO4 — CID 117293081

IUPAC2-(3-methyl-1,2-benzoxazol-5-yl)-2-oxoacetic acid
SMILESCc1noc2ccc(C(=O)C(=O)O)cc12
InChIInChI=1S/C10H7NO4/c1-5-7-4-6(9(12)10(13)14)2-3-8(7)15-11-5/h2-4H,1H3,(H,13,14)
InChIKeyQSEVIDOIOXAZQF-UHFFFAOYSA-N
MW205.17 g/mol
LogP1.40
Rot. Bonds2

About 2-(3-methyl-1,2-benzoxazol-5-yl)-2-oxoacetic acid

2-(3-methyl-1,2-benzoxazol-5-yl)-2-oxoacetic acid (PubChem CID 117293081) has the molecular formula C10H7NO4 and a molecular weight of 205.17 g/mol. Its IUPAC name is 2-(3-methyl-1,2-benzoxazol-5-yl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(3-methyl-1,2-benzoxazol-5-yl)-2-oxoacetic acid
PubChem CID117293081
Molecular FormulaC10H7NO4
Molecular Weight205.17 g/mol
Exact Mass205.04
IUPAC Name2-(3-methyl-1,2-benzoxazol-5-yl)-2-oxoacetic acid
SMILESCc1noc2ccc(C(=O)C(=O)O)cc12
InChIInChI=1S/C10H7NO4/c1-5-7-4-6(9(12)10(13)14)2-3-8(7)15-11-5/h2-4H,1H3,(H,13,14)
InChIKeyQSEVIDOIOXAZQF-UHFFFAOYSA-N
XLogP1.40
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5-dimethyl-1,2-benzoxazole
CID 4283186
(3-methyl-1,2-benzoxazol-5-yl)boronic acid
CID 90733121
(3-methyl-1,2-benzoxazol-5-yl)methanol
CID 84651532
methyl 3-methyl-1,2-benzoxazole-6-carboxylate
CID 22610095
3-(2-fluoropropan-2-yl)-1,2-benzoxazole-5-carboxylic acid
CID 84688135
2-(3-hydroxy-4-methylphenyl)-2-oxoacetic acid
CID 117278225
5-ethyl-3-methyl-1,2-benzoxazole
CID 70293590
2-(2-methyl-1-benzofuran-6-yl)-2-oxoacetic acid
CID 117292330
lithium;1-(3-methyl-1,2-benzoxazol-5-yl)cyclopropane-1-carboxylic acid;methyl 1-(3-methyl-1,2-benzoxazol-5-yl)cyclopropane-1-carboxylate;hydroxide
CID 160891165
1-(3-methyl-1,2-benzoxazol-5-yl)cyclopropane-1-carbaldehyde
CID 121258466
1-(3-methyl-[1,2]oxazolo[5,4-c]pyridin-5-yl)ethanamine
CID 175594161
methyl 3-(trifluoromethyl)-1,2-benzoxazole-5-carboxylate
CID 91756191

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1,2-benzoxazol-5-yl)-2-oxoacetic acid?
The IUPAC name of 2-(3-methyl-1,2-benzoxazol-5-yl)-2-oxoacetic acid (CID 117293081) is 2-(3-methyl-1,2-benzoxazol-5-yl)-2-oxoacetic acid.
What is the SMILES notation for 2-(3-methyl-1,2-benzoxazol-5-yl)-2-oxoacetic acid?
The canonical SMILES for 2-(3-methyl-1,2-benzoxazol-5-yl)-2-oxoacetic acid is Cc1noc2ccc(C(=O)C(=O)O)cc12.
What is the InChIKey of 2-(3-methyl-1,2-benzoxazol-5-yl)-2-oxoacetic acid?
The InChIKey is QSEVIDOIOXAZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO4/c1-5-7-4-6(9(12)10(13)14)2-3-8(7)15-11-5/h2-4H,1H3,(H,13,14).
What are the key properties of 2-(3-methyl-1,2-benzoxazol-5-yl)-2-oxoacetic acid?
2-(3-methyl-1,2-benzoxazol-5-yl)-2-oxoacetic acid has a molecular weight of 205.17 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1,2-benzoxazol-5-yl)-2-oxoacetic acid is sourced from PubChem (CID 117293081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).