3-(6-chloro-2-oxo-1,4-benzoxazin-3-yl)propanoic acid

C11H8ClNO4 — CID 714501

IUPAC3-(6-chloro-2-oxo-1,4-benzoxazin-3-yl)propanoic acid
SMILESO=C(O)CCc1nc2cc(Cl)ccc2oc1=O
InChIInChI=1S/C11H8ClNO4/c12-6-1-3-9-8(5-6)13-7(11(16)17-9)2-4-10(14)15/h1,3,5H,2,4H2,(H,14,15)
InChIKeyWCRDDKVERFEJQC-UHFFFAOYSA-N
MW253.64 g/mol
LogP1.86
Rot. Bonds3

About 3-(6-chloro-2-oxo-1,4-benzoxazin-3-yl)propanoic acid

3-(6-chloro-2-oxo-1,4-benzoxazin-3-yl)propanoic acid (PubChem CID 714501) has the molecular formula C11H8ClNO4 and a molecular weight of 253.64 g/mol. Its IUPAC name is 3-(6-chloro-2-oxo-1,4-benzoxazin-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(6-chloro-2-oxo-1,4-benzoxazin-3-yl)propanoic acid
PubChem CID714501
Molecular FormulaC11H8ClNO4
Molecular Weight253.64 g/mol
Exact Mass253.01
IUPAC Name3-(6-chloro-2-oxo-1,4-benzoxazin-3-yl)propanoic acid
SMILESO=C(O)CCc1nc2cc(Cl)ccc2oc1=O
InChIInChI=1S/C11H8ClNO4/c12-6-1-3-9-8(5-6)13-7(11(16)17-9)2-4-10(14)15/h1,3,5H,2,4H2,(H,14,15)
InChIKeyWCRDDKVERFEJQC-UHFFFAOYSA-N
XLogP1.86
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.64
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'coumarin_C(1)', 'substructure': 'N/A'}

Analyze 3-(6-chloro-2-oxo-1,4-benzoxazin-3-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-2-oxo-1,4-benzoxazin-3-yl)propanoic acid?
The IUPAC name of 3-(6-chloro-2-oxo-1,4-benzoxazin-3-yl)propanoic acid (CID 714501) is 3-(6-chloro-2-oxo-1,4-benzoxazin-3-yl)propanoic acid.
What is the SMILES notation for 3-(6-chloro-2-oxo-1,4-benzoxazin-3-yl)propanoic acid?
The canonical SMILES for 3-(6-chloro-2-oxo-1,4-benzoxazin-3-yl)propanoic acid is O=C(O)CCc1nc2cc(Cl)ccc2oc1=O.
What is the InChIKey of 3-(6-chloro-2-oxo-1,4-benzoxazin-3-yl)propanoic acid?
The InChIKey is WCRDDKVERFEJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO4/c12-6-1-3-9-8(5-6)13-7(11(16)17-9)2-4-10(14)15/h1,3,5H,2,4H2,(H,14,15).
What are the key properties of 3-(6-chloro-2-oxo-1,4-benzoxazin-3-yl)propanoic acid?
3-(6-chloro-2-oxo-1,4-benzoxazin-3-yl)propanoic acid has a molecular weight of 253.64 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-2-oxo-1,4-benzoxazin-3-yl)propanoic acid is sourced from PubChem (CID 714501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).