3-(6-chloro-1,3-benzoxazol-2-yl)propanoic acid

C10H8ClNO3 — CID 81433022

IUPAC3-(6-chloro-1,3-benzoxazol-2-yl)propanoic acid
SMILESO=C(O)CCc1nc2ccc(Cl)cc2o1
InChIInChI=1S/C10H8ClNO3/c11-6-1-2-7-8(5-6)15-9(12-7)3-4-10(13)14/h1-2,5H,3-4H2,(H,13,14)
InChIKeyVBDTZYWCSCNYGV-UHFFFAOYSA-N
MW225.63 g/mol
LogP2.50
Rot. Bonds3

About 3-(6-chloro-1,3-benzoxazol-2-yl)propanoic acid

3-(6-chloro-1,3-benzoxazol-2-yl)propanoic acid (PubChem CID 81433022) has the molecular formula C10H8ClNO3 and a molecular weight of 225.63 g/mol. Its IUPAC name is 3-(6-chloro-1,3-benzoxazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(6-chloro-1,3-benzoxazol-2-yl)propanoic acid
PubChem CID81433022
Molecular FormulaC10H8ClNO3
Molecular Weight225.63 g/mol
Exact Mass225.02
IUPAC Name3-(6-chloro-1,3-benzoxazol-2-yl)propanoic acid
SMILESO=C(O)CCc1nc2ccc(Cl)cc2o1
InChIInChI=1S/C10H8ClNO3/c11-6-1-2-7-8(5-6)15-9(12-7)3-4-10(13)14/h1-2,5H,3-4H2,(H,13,14)
InChIKeyVBDTZYWCSCNYGV-UHFFFAOYSA-N
XLogP2.50
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.63
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(6-chloro-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

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-1,3-benzoxazol-2-yl)propanoic acid?
The IUPAC name of 3-(6-chloro-1,3-benzoxazol-2-yl)propanoic acid (CID 81433022) is 3-(6-chloro-1,3-benzoxazol-2-yl)propanoic acid.
What is the SMILES notation for 3-(6-chloro-1,3-benzoxazol-2-yl)propanoic acid?
The canonical SMILES for 3-(6-chloro-1,3-benzoxazol-2-yl)propanoic acid is O=C(O)CCc1nc2ccc(Cl)cc2o1.
What is the InChIKey of 3-(6-chloro-1,3-benzoxazol-2-yl)propanoic acid?
The InChIKey is VBDTZYWCSCNYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO3/c11-6-1-2-7-8(5-6)15-9(12-7)3-4-10(13)14/h1-2,5H,3-4H2,(H,13,14).
What are the key properties of 3-(6-chloro-1,3-benzoxazol-2-yl)propanoic acid?
3-(6-chloro-1,3-benzoxazol-2-yl)propanoic acid has a molecular weight of 225.63 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-1,3-benzoxazol-2-yl)propanoic acid is sourced from PubChem (CID 81433022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).