2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)benzoic acid

C13H11NO4 — CID 46398466

IUPAC2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)benzoic acid
SMILESCc1noc(C)c1C(=O)c1ccccc1C(=O)O
InChIInChI=1S/C13H11NO4/c1-7-11(8(2)18-14-7)12(15)9-5-3-4-6-10(9)13(16)17/h3-6H,1-2H3,(H,16,17)
InChIKeyJTGZSSIKCSNWBS-UHFFFAOYSA-N
MW245.23 g/mol
LogP2.22
Rot. Bonds3

About 2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)benzoic acid

2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)benzoic acid (PubChem CID 46398466) has the molecular formula C13H11NO4 and a molecular weight of 245.23 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)benzoic acid.

Molecular Properties

Compound Name2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)benzoic acid
PubChem CID46398466
Molecular FormulaC13H11NO4
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC Name2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)benzoic acid
SMILESCc1noc(C)c1C(=O)c1ccccc1C(=O)O
InChIInChI=1S/C13H11NO4/c1-7-11(8(2)18-14-7)12(15)9-5-3-4-6-10(9)13(16)17/h3-6H,1-2H3,(H,16,17)
InChIKeyJTGZSSIKCSNWBS-UHFFFAOYSA-N
XLogP2.22
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,5-dimethyl-1,2-oxazol-4-yl)benzoic acid
CID 15354514
3-chloro-2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]benzoic acid
CID 107047411
hydroxy(trimethyl)silane;phthalic acid
CID 175037657
2-(3,5-dimethyl-1,2-oxazol-4-yl)pyridine-3-carboxylic acid
CID 53222591
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]benzoic acid
CID 82178409
5-methyl-3-(2-phenylphenyl)-1,2-oxazole-4-carboxylic acid
CID 86037624
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonylmethyl]benzoic acid
CID 94805166
phthalic acid;toluene
CID 174855044
(2S)-2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-2-phenylacetic acid
CID 28778678
phthalic acid;silicic acid
CID 159320374
2-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]benzoic acid
CID 5223947
2-[2-[[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]methyl]phenyl]acetic acid
CID 81312082

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)benzoic acid?
The IUPAC name of 2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)benzoic acid (CID 46398466) is 2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)benzoic acid.
What is the SMILES notation for 2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)benzoic acid?
The canonical SMILES for 2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)benzoic acid is Cc1noc(C)c1C(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)benzoic acid?
The InChIKey is JTGZSSIKCSNWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4/c1-7-11(8(2)18-14-7)12(15)9-5-3-4-6-10(9)13(16)17/h3-6H,1-2H3,(H,16,17).
What are the key properties of 2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)benzoic acid?
2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)benzoic acid has a molecular weight of 245.23 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)benzoic acid is sourced from PubChem (CID 46398466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).