N-(1,3-benzodioxol-5-ylmethyl)-3-chlorobenzamide

C15H12ClNO3 — CID 646891

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-chlorobenzamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cccc(Cl)c1
InChIInChI=1S/C15H12ClNO3/c16-12-3-1-2-11(7-12)15(18)17-8-10-4-5-13-14(6-10)20-9-19-13/h1-7H,8-9H2,(H,17,18)
InChIKeyWRKICKWPIFFYHQ-UHFFFAOYSA-N
MW289.72 g/mol
LogP3.00
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-3-chlorobenzamide

N-(1,3-benzodioxol-5-ylmethyl)-3-chlorobenzamide (PubChem CID 646891) has the molecular formula C15H12ClNO3 and a molecular weight of 289.72 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-chlorobenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-chlorobenzamide
PubChem CID646891
Molecular FormulaC15H12ClNO3
Molecular Weight289.72 g/mol
Exact Mass289.05
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-chlorobenzamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cccc(Cl)c1
InChIInChI=1S/C15H12ClNO3/c16-12-3-1-2-11(7-12)15(18)17-8-10-4-5-13-14(6-10)20-9-19-13/h1-7H,8-9H2,(H,17,18)
InChIKeyWRKICKWPIFFYHQ-UHFFFAOYSA-N
XLogP3.00
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-chlorobenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-chlorobenzamide (CID 646891) is N-(1,3-benzodioxol-5-ylmethyl)-3-chlorobenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-chlorobenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-chlorobenzamide is O=C(NCc1ccc2c(c1)OCO2)c1cccc(Cl)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-chlorobenzamide?
The InChIKey is WRKICKWPIFFYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO3/c16-12-3-1-2-11(7-12)15(18)17-8-10-4-5-13-14(6-10)20-9-19-13/h1-7H,8-9H2,(H,17,18).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-chlorobenzamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-chlorobenzamide has a molecular weight of 289.72 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-chlorobenzamide is sourced from PubChem (CID 646891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).