2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)acetic acid

C9H11NO3 — CID 83858738

IUPAC2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)acetic acid
SMILESO=C(O)Cc1onc2c1CCCC2
InChIInChI=1S/C9H11NO3/c11-9(12)5-8-6-3-1-2-4-7(6)10-13-8/h1-5H2,(H,11,12)
InChIKeyPJVJCRIKKKOCBD-UHFFFAOYSA-N
MW181.19 g/mol
LogP1.18
Rot. Bonds2

About 2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)acetic acid

2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)acetic acid (PubChem CID 83858738) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)acetic acid
PubChem CID83858738
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)acetic acid
SMILESO=C(O)Cc1onc2c1CCCC2
InChIInChI=1S/C9H11NO3/c11-9(12)5-8-6-3-1-2-4-7(6)10-13-8/h1-5H2,(H,11,12)
InChIKeyPJVJCRIKKKOCBD-UHFFFAOYSA-N
XLogP1.18
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-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-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)acetic acid?
The IUPAC name of 2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)acetic acid (CID 83858738) is 2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)acetic acid.
What is the SMILES notation for 2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)acetic acid?
The canonical SMILES for 2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)acetic acid is O=C(O)Cc1onc2c1CCCC2.
What is the InChIKey of 2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)acetic acid?
The InChIKey is PJVJCRIKKKOCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c11-9(12)5-8-6-3-1-2-4-7(6)10-13-8/h1-5H2,(H,11,12).
What are the key properties of 2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)acetic acid?
2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)acetic acid has a molecular weight of 181.19 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)acetic acid is sourced from PubChem (CID 83858738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).