N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-chlorobenzamide

C15H11ClN2O3 — CID 5332990

IUPACN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-chlorobenzamide
SMILESO=C(N/N=C/c1ccc2c(c1)OCO2)c1ccccc1Cl
InChIInChI=1S/C15H11ClN2O3/c16-12-4-2-1-3-11(12)15(19)18-17-8-10-5-6-13-14(7-10)21-9-20-13/h1-8H,9H2,(H,18,19)/b17-8+
InChIKeyYVIPTYQTDKOHBF-CAOOACKPSA-N
MW302.72 g/mol
LogP2.83
Rot. Bonds3

About N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-chlorobenzamide

N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-chlorobenzamide (PubChem CID 5332990) has the molecular formula C15H11ClN2O3 and a molecular weight of 302.72 g/mol. Its IUPAC name is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-chlorobenzamide
PubChem CID5332990
Molecular FormulaC15H11ClN2O3
Molecular Weight302.72 g/mol
Exact Mass302.05
IUPAC NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-chlorobenzamide
SMILESO=C(N/N=C/c1ccc2c(c1)OCO2)c1ccccc1Cl
InChIInChI=1S/C15H11ClN2O3/c16-12-4-2-1-3-11(12)15(19)18-17-8-10-5-6-13-14(7-10)21-9-20-13/h1-8H,9H2,(H,18,19)/b17-8+
InChIKeyYVIPTYQTDKOHBF-CAOOACKPSA-N
XLogP2.83
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.72
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-chlorobenzamide?
The IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-chlorobenzamide (CID 5332990) is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-chlorobenzamide.
What is the SMILES notation for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-chlorobenzamide?
The canonical SMILES for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-chlorobenzamide is O=C(N/N=C/c1ccc2c(c1)OCO2)c1ccccc1Cl.
What is the InChIKey of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-chlorobenzamide?
The InChIKey is YVIPTYQTDKOHBF-CAOOACKPSA-N. The full InChI is InChI=1S/C15H11ClN2O3/c16-12-4-2-1-3-11(12)15(19)18-17-8-10-5-6-13-14(7-10)21-9-20-13/h1-8H,9H2,(H,18,19)/b17-8+.
What are the key properties of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-chlorobenzamide?
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-chlorobenzamide has a molecular weight of 302.72 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-chlorobenzamide is sourced from PubChem (CID 5332990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).