3-(5-bromo-7-methyl-1,3-benzoxazol-2-yl)propanoic acid

C11H10BrNO3 — CID 82233736

IUPAC3-(5-bromo-7-methyl-1,3-benzoxazol-2-yl)propanoic acid
SMILESCc1cc(Br)cc2nc(CCC(=O)O)oc12
InChIInChI=1S/C11H10BrNO3/c1-6-4-7(12)5-8-11(6)16-9(13-8)2-3-10(14)15/h4-5H,2-3H2,1H3,(H,14,15)
InChIKeyJSTDOQZJRSKEAK-UHFFFAOYSA-N
MW284.11 g/mol
LogP2.92
Rot. Bonds3

About 3-(5-bromo-7-methyl-1,3-benzoxazol-2-yl)propanoic acid

3-(5-bromo-7-methyl-1,3-benzoxazol-2-yl)propanoic acid (PubChem CID 82233736) has the molecular formula C11H10BrNO3 and a molecular weight of 284.11 g/mol. Its IUPAC name is 3-(5-bromo-7-methyl-1,3-benzoxazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-bromo-7-methyl-1,3-benzoxazol-2-yl)propanoic acid
PubChem CID82233736
Molecular FormulaC11H10BrNO3
Molecular Weight284.11 g/mol
Exact Mass282.98
IUPAC Name3-(5-bromo-7-methyl-1,3-benzoxazol-2-yl)propanoic acid
SMILESCc1cc(Br)cc2nc(CCC(=O)O)oc12
InChIInChI=1S/C11H10BrNO3/c1-6-4-7(12)5-8-11(6)16-9(13-8)2-3-10(14)15/h4-5H,2-3H2,1H3,(H,14,15)
InChIKeyJSTDOQZJRSKEAK-UHFFFAOYSA-N
XLogP2.92
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.11
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(5-bromo-7-methyl-1,3-benzoxazol-2-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(7-bromo-4,6-dimethyl-1,3-benzoxazol-2-yl)propanoic acid
CID 82234026
2-(5-bromo-2-methyl-1,3-benzoxazol-7-yl)acetic acid
CID 83903209
3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 103083488
3-(4-bromo-2-methylphenyl)propanoic acid
CID 69202839
5-bromo-2-butyl-1,3-benzoxazol-7-amine
CID 104728838
1-(5-bromo-2-ethyl-1,3-benzoxazol-7-yl)ethanone
CID 82233371
3-(1,3-benzoxazol-2-yl)propanoic acid
CID 2474218
3-(5-ethyl-1,3-benzoxazol-2-yl)propanoic acid
CID 79017178
3-(5-tert-butyl-1,3-benzoxazol-2-yl)propanoic acid
CID 43554566
3-[5-(3,5-dibromophenyl)-1,3,4-oxadiazol-2-yl]propanoic acid
CID 107980690
3-[5-(3,4-dimethylphenyl)-4-methyl-1,3-oxazol-2-yl]propanoic acid
CID 82089801
3-(6-chloro-1,3-benzoxazol-2-yl)propanoic acid
CID 81433022

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-7-methyl-1,3-benzoxazol-2-yl)propanoic acid?
The IUPAC name of 3-(5-bromo-7-methyl-1,3-benzoxazol-2-yl)propanoic acid (CID 82233736) is 3-(5-bromo-7-methyl-1,3-benzoxazol-2-yl)propanoic acid.
What is the SMILES notation for 3-(5-bromo-7-methyl-1,3-benzoxazol-2-yl)propanoic acid?
The canonical SMILES for 3-(5-bromo-7-methyl-1,3-benzoxazol-2-yl)propanoic acid is Cc1cc(Br)cc2nc(CCC(=O)O)oc12.
What is the InChIKey of 3-(5-bromo-7-methyl-1,3-benzoxazol-2-yl)propanoic acid?
The InChIKey is JSTDOQZJRSKEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO3/c1-6-4-7(12)5-8-11(6)16-9(13-8)2-3-10(14)15/h4-5H,2-3H2,1H3,(H,14,15).
What are the key properties of 3-(5-bromo-7-methyl-1,3-benzoxazol-2-yl)propanoic acid?
3-(5-bromo-7-methyl-1,3-benzoxazol-2-yl)propanoic acid has a molecular weight of 284.11 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-7-methyl-1,3-benzoxazol-2-yl)propanoic acid is sourced from PubChem (CID 82233736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).