(2E)-2-[(6-chloro-1,3-benzodioxol-5-yl)methoxyimino]propanoic acid

C11H10ClNO5 — CID 54600925

IUPAC(2E)-2-[(6-chloro-1,3-benzodioxol-5-yl)methoxyimino]propanoic acid
SMILESC/C(=N\OCc1cc2c(cc1Cl)OCO2)C(=O)O
InChIInChI=1S/C11H10ClNO5/c1-6(11(14)15)13-18-4-7-2-9-10(3-8(7)12)17-5-16-9/h2-3H,4-5H2,1H3,(H,14,15)/b13-6+
InChIKeyZZPCDYJZSCNKKK-AWNIVKPZSA-N
MW271.66 g/mol
LogP2.05
Rot. Bonds4

About (2E)-2-[(6-chloro-1,3-benzodioxol-5-yl)methoxyimino]propanoic acid

(2E)-2-[(6-chloro-1,3-benzodioxol-5-yl)methoxyimino]propanoic acid (PubChem CID 54600925) has the molecular formula C11H10ClNO5 and a molecular weight of 271.66 g/mol. Its IUPAC name is (2E)-2-[(6-chloro-1,3-benzodioxol-5-yl)methoxyimino]propanoic acid.

Molecular Properties

Compound Name(2E)-2-[(6-chloro-1,3-benzodioxol-5-yl)methoxyimino]propanoic acid
PubChem CID54600925
Molecular FormulaC11H10ClNO5
Molecular Weight271.66 g/mol
Exact Mass271.02
IUPAC Name(2E)-2-[(6-chloro-1,3-benzodioxol-5-yl)methoxyimino]propanoic acid
SMILESC/C(=N\OCc1cc2c(cc1Cl)OCO2)C(=O)O
InChIInChI=1S/C11H10ClNO5/c1-6(11(14)15)13-18-4-7-2-9-10(3-8(7)12)17-5-16-9/h2-3H,4-5H2,1H3,(H,14,15)/b13-6+
InChIKeyZZPCDYJZSCNKKK-AWNIVKPZSA-N
XLogP2.05
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.66
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2E)-2-[(6-chloro-1,3-benzodioxol-5-yl)methoxyimino]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 (2E)-2-[(6-chloro-1,3-benzodioxol-5-yl)methoxyimino]propanoic acid?
The IUPAC name of (2E)-2-[(6-chloro-1,3-benzodioxol-5-yl)methoxyimino]propanoic acid (CID 54600925) is (2E)-2-[(6-chloro-1,3-benzodioxol-5-yl)methoxyimino]propanoic acid.
What is the SMILES notation for (2E)-2-[(6-chloro-1,3-benzodioxol-5-yl)methoxyimino]propanoic acid?
The canonical SMILES for (2E)-2-[(6-chloro-1,3-benzodioxol-5-yl)methoxyimino]propanoic acid is C/C(=N\OCc1cc2c(cc1Cl)OCO2)C(=O)O.
What is the InChIKey of (2E)-2-[(6-chloro-1,3-benzodioxol-5-yl)methoxyimino]propanoic acid?
The InChIKey is ZZPCDYJZSCNKKK-AWNIVKPZSA-N. The full InChI is InChI=1S/C11H10ClNO5/c1-6(11(14)15)13-18-4-7-2-9-10(3-8(7)12)17-5-16-9/h2-3H,4-5H2,1H3,(H,14,15)/b13-6+.
What are the key properties of (2E)-2-[(6-chloro-1,3-benzodioxol-5-yl)methoxyimino]propanoic acid?
(2E)-2-[(6-chloro-1,3-benzodioxol-5-yl)methoxyimino]propanoic acid has a molecular weight of 271.66 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(6-chloro-1,3-benzodioxol-5-yl)methoxyimino]propanoic acid is sourced from PubChem (CID 54600925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).