3-(5-amino-1,2-oxazol-3-yl)-4,5-dimethylbenzoic acid

C12H12N2O3 — CID 117336048

IUPAC3-(5-amino-1,2-oxazol-3-yl)-4,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(-c2cc(N)on2)c1C
InChIInChI=1S/C12H12N2O3/c1-6-3-8(12(15)16)4-9(7(6)2)10-5-11(13)17-14-10/h3-5H,13H2,1-2H3,(H,15,16)
InChIKeyUXNLPPCLDBGFCQ-UHFFFAOYSA-N
MW232.24 g/mol
LogP2.24
Rot. Bonds2

About 3-(5-amino-1,2-oxazol-3-yl)-4,5-dimethylbenzoic acid

3-(5-amino-1,2-oxazol-3-yl)-4,5-dimethylbenzoic acid (PubChem CID 117336048) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 3-(5-amino-1,2-oxazol-3-yl)-4,5-dimethylbenzoic acid.

Molecular Properties

Compound Name3-(5-amino-1,2-oxazol-3-yl)-4,5-dimethylbenzoic acid
PubChem CID117336048
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name3-(5-amino-1,2-oxazol-3-yl)-4,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(-c2cc(N)on2)c1C
InChIInChI=1S/C12H12N2O3/c1-6-3-8(12(15)16)4-9(7(6)2)10-5-11(13)17-14-10/h3-5H,13H2,1-2H3,(H,15,16)
InChIKeyUXNLPPCLDBGFCQ-UHFFFAOYSA-N
XLogP2.24
TPSA89.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-1,2-oxazol-3-yl)-4,5-dimethylbenzoic acid?
The IUPAC name of 3-(5-amino-1,2-oxazol-3-yl)-4,5-dimethylbenzoic acid (CID 117336048) is 3-(5-amino-1,2-oxazol-3-yl)-4,5-dimethylbenzoic acid.
What is the SMILES notation for 3-(5-amino-1,2-oxazol-3-yl)-4,5-dimethylbenzoic acid?
The canonical SMILES for 3-(5-amino-1,2-oxazol-3-yl)-4,5-dimethylbenzoic acid is Cc1cc(C(=O)O)cc(-c2cc(N)on2)c1C.
What is the InChIKey of 3-(5-amino-1,2-oxazol-3-yl)-4,5-dimethylbenzoic acid?
The InChIKey is UXNLPPCLDBGFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-6-3-8(12(15)16)4-9(7(6)2)10-5-11(13)17-14-10/h3-5H,13H2,1-2H3,(H,15,16).
What are the key properties of 3-(5-amino-1,2-oxazol-3-yl)-4,5-dimethylbenzoic acid?
3-(5-amino-1,2-oxazol-3-yl)-4,5-dimethylbenzoic acid has a molecular weight of 232.24 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-1,2-oxazol-3-yl)-4,5-dimethylbenzoic acid is sourced from PubChem (CID 117336048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).