3-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)benzoic acid

C12H11NO4 — CID 12887256

IUPAC3-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)benzoic acid
SMILESCC1(C)N=C(c2cccc(C(=O)O)c2)OC1=O
InChIInChI=1S/C12H11NO4/c1-12(2)11(16)17-9(13-12)7-4-3-5-8(6-7)10(14)15/h3-6H,1-2H3,(H,14,15)
InChIKeyPDJUSOMVDNRYQU-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.47
Rot. Bonds2

About 3-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)benzoic acid

3-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)benzoic acid (PubChem CID 12887256) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 3-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)benzoic acid.

Molecular Properties

Compound Name3-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)benzoic acid
PubChem CID12887256
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name3-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)benzoic acid
SMILESCC1(C)N=C(c2cccc(C(=O)O)c2)OC1=O
InChIInChI=1S/C12H11NO4/c1-12(2)11(16)17-9(13-12)7-4-3-5-8(6-7)10(14)15/h3-6H,1-2H3,(H,14,15)
InChIKeyPDJUSOMVDNRYQU-UHFFFAOYSA-N
XLogP1.47
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
3-[2-(3-carboxyphenyl)-1,3-oxazol-5-yl]benzoic acid
CID 57037595
3-(4-carboxyphenyl)benzoic acid;ethane
CID 144908404
3-(2,6-dimethyl-4-pyridinyl)benzoic acid
CID 22317581
3-(1-methylimidazol-4-yl)benzoic acid
CID 82608062
3-(4-carboxyphenyl)benzoic acid
CID 11550488
(4S)-4-methyl-2-phenyl-4-[(Z)-3-phenylbut-2-enyl]-1,3-oxazol-5-one
CID 100997269
3-[3-(3-carboxyphenyl)-5-methylphenyl]benzoic acid
CID 163197733
3-phenylbenzoic acid;4-phenylbenzoic acid
CID 161256783
3-(3-carboxybenzoyl)benzoic acid
CID 754396
3-(1-methyl-4-oxo-5-phenyl-3-pyridinyl)benzoic acid
CID 12879285
3-(5-methylthiophen-3-yl)benzoic acid
CID 65100307

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)benzoic acid?
The IUPAC name of 3-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)benzoic acid (CID 12887256) is 3-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)benzoic acid.
What is the SMILES notation for 3-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)benzoic acid?
The canonical SMILES for 3-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)benzoic acid is CC1(C)N=C(c2cccc(C(=O)O)c2)OC1=O.
What is the InChIKey of 3-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)benzoic acid?
The InChIKey is PDJUSOMVDNRYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-12(2)11(16)17-9(13-12)7-4-3-5-8(6-7)10(14)15/h3-6H,1-2H3,(H,14,15).
What are the key properties of 3-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)benzoic acid?
3-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)benzoic acid has a molecular weight of 233.22 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)benzoic acid is sourced from PubChem (CID 12887256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).