3-[(3,4-dimethyl-1,2-oxazol-5-yl)carbamoyl]benzoic acid

C13H12N2O4 — CID 65482154

IUPAC3-[(3,4-dimethyl-1,2-oxazol-5-yl)carbamoyl]benzoic acid
SMILESCc1noc(NC(=O)c2cccc(C(=O)O)c2)c1C
InChIInChI=1S/C13H12N2O4/c1-7-8(2)15-19-12(7)14-11(16)9-4-3-5-10(6-9)13(17)18/h3-6H,1-2H3,(H,14,16)(H,17,18)
InChIKeyGNEWJSZVULFGGD-UHFFFAOYSA-N
MW260.25 g/mol
LogP2.24
Rot. Bonds3

About 3-[(3,4-dimethyl-1,2-oxazol-5-yl)carbamoyl]benzoic acid

3-[(3,4-dimethyl-1,2-oxazol-5-yl)carbamoyl]benzoic acid (PubChem CID 65482154) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 3-[(3,4-dimethyl-1,2-oxazol-5-yl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[(3,4-dimethyl-1,2-oxazol-5-yl)carbamoyl]benzoic acid
PubChem CID65482154
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name3-[(3,4-dimethyl-1,2-oxazol-5-yl)carbamoyl]benzoic acid
SMILESCc1noc(NC(=O)c2cccc(C(=O)O)c2)c1C
InChIInChI=1S/C13H12N2O4/c1-7-8(2)15-19-12(7)14-11(16)9-4-3-5-10(6-9)13(17)18/h3-6H,1-2H3,(H,14,16)(H,17,18)
InChIKeyGNEWJSZVULFGGD-UHFFFAOYSA-N
XLogP2.24
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[(3,4-dimethyl-1,2-oxazol-5-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 77070299
N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-(3,5-dimethylpyrazol-1-yl)benzamide
CID 155910477
N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-methyl-4-(methylamino)benzamide
CID 65480384
2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]benzoic acid
CID 104601623
2-bromo-N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-methylbenzamide
CID 113339739
2-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-methylbenzamide
CID 65488700
6-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)pyridine-2-carboxamide
CID 65479587
N-(3,4-dimethyl-1,2-oxazol-5-yl)-6-(methylamino)pyridine-2-carboxamide
CID 65481765
N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-hydrazinyl-4-nitrobenzamide
CID 65481378
4-bromo-N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-hydroxybenzamide
CID 65488541
2,5-dibromo-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzamide
CID 114372486
2-chloro-N-(3,4-dimethyl-1,2-oxazol-5-yl)quinoline-4-carboxamide
CID 65486238

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethyl-1,2-oxazol-5-yl)carbamoyl]benzoic acid?
The IUPAC name of 3-[(3,4-dimethyl-1,2-oxazol-5-yl)carbamoyl]benzoic acid (CID 65482154) is 3-[(3,4-dimethyl-1,2-oxazol-5-yl)carbamoyl]benzoic acid.
What is the SMILES notation for 3-[(3,4-dimethyl-1,2-oxazol-5-yl)carbamoyl]benzoic acid?
The canonical SMILES for 3-[(3,4-dimethyl-1,2-oxazol-5-yl)carbamoyl]benzoic acid is Cc1noc(NC(=O)c2cccc(C(=O)O)c2)c1C.
What is the InChIKey of 3-[(3,4-dimethyl-1,2-oxazol-5-yl)carbamoyl]benzoic acid?
The InChIKey is GNEWJSZVULFGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-7-8(2)15-19-12(7)14-11(16)9-4-3-5-10(6-9)13(17)18/h3-6H,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 3-[(3,4-dimethyl-1,2-oxazol-5-yl)carbamoyl]benzoic acid?
3-[(3,4-dimethyl-1,2-oxazol-5-yl)carbamoyl]benzoic acid has a molecular weight of 260.25 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethyl-1,2-oxazol-5-yl)carbamoyl]benzoic acid is sourced from PubChem (CID 65482154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).