2-(1,3-benzoxazol-2-yl)acetic acid

C9H7NO3 — CID 954457

IUPAC2-(1,3-benzoxazol-2-yl)acetic acid
SMILESO=C(O)Cc1nc2ccccc2o1
InChIInChI=1S/C9H7NO3/c11-9(12)5-8-10-6-3-1-2-4-7(6)13-8/h1-4H,5H2,(H,11,12)
InChIKeyYMRAQUVISUIUNK-UHFFFAOYSA-N
MW177.16 g/mol
LogP1.45
Rot. Bonds2

About 2-(1,3-benzoxazol-2-yl)acetic acid

2-(1,3-benzoxazol-2-yl)acetic acid (PubChem CID 954457) has the molecular formula C9H7NO3 and a molecular weight of 177.16 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-yl)acetic acid.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-yl)acetic acid
PubChem CID954457
Molecular FormulaC9H7NO3
Molecular Weight177.16 g/mol
Exact Mass177.04
IUPAC Name2-(1,3-benzoxazol-2-yl)acetic acid
SMILESO=C(O)Cc1nc2ccccc2o1
InChIInChI=1S/C9H7NO3/c11-9(12)5-8-10-6-3-1-2-4-7(6)13-8/h1-4H,5H2,(H,11,12)
InChIKeyYMRAQUVISUIUNK-UHFFFAOYSA-N
XLogP1.45
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(1,3-benzoxazol-2-yl)acetic 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 2-(1,3-benzoxazol-2-yl)acetic acid?
The IUPAC name of 2-(1,3-benzoxazol-2-yl)acetic acid (CID 954457) is 2-(1,3-benzoxazol-2-yl)acetic acid.
What is the SMILES notation for 2-(1,3-benzoxazol-2-yl)acetic acid?
The canonical SMILES for 2-(1,3-benzoxazol-2-yl)acetic acid is O=C(O)Cc1nc2ccccc2o1.
What is the InChIKey of 2-(1,3-benzoxazol-2-yl)acetic acid?
The InChIKey is YMRAQUVISUIUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3/c11-9(12)5-8-10-6-3-1-2-4-7(6)13-8/h1-4H,5H2,(H,11,12).
What are the key properties of 2-(1,3-benzoxazol-2-yl)acetic acid?
2-(1,3-benzoxazol-2-yl)acetic acid has a molecular weight of 177.16 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-yl)acetic acid is sourced from PubChem (CID 954457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).