N-[(2-chlorophenyl)methyl]-1,3-benzodioxole-5-carboxamide

C15H12ClNO3 — CID 891693

IUPACN-[(2-chlorophenyl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCc1ccccc1Cl)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H12ClNO3/c16-12-4-2-1-3-11(12)8-17-15(18)10-5-6-13-14(7-10)20-9-19-13/h1-7H,8-9H2,(H,17,18)
InChIKeyWZYUHZTVGLGYAV-UHFFFAOYSA-N
MW289.72 g/mol
LogP3.00
Rot. Bonds3

About N-[(2-chlorophenyl)methyl]-1,3-benzodioxole-5-carboxamide

N-[(2-chlorophenyl)methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 891693) has the molecular formula C15H12ClNO3 and a molecular weight of 289.72 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID891693
Molecular FormulaC15H12ClNO3
Molecular Weight289.72 g/mol
Exact Mass289.05
IUPAC NameN-[(2-chlorophenyl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCc1ccccc1Cl)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H12ClNO3/c16-12-4-2-1-3-11(12)8-17-15(18)10-5-6-13-14(7-10)20-9-19-13/h1-7H,8-9H2,(H,17,18)
InChIKeyWZYUHZTVGLGYAV-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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Related Compounds

1,3-Benzodioxol-5-yl-1-piperidinylmethanone
CID 1370
N-(1,3-benzodioxol-5-ylmethyl)-2,6-dichlorobenzamide
CID 831629
N-(1-Propylbutyl)-1,3-benzodioxole-5-carboxamide
CID 22831877
N-(2-phenylethyl)-1,3-benzodioxole-5-carboxamide
CID 669595
N-cyclohexyl-1,3-benzodioxole-5-carboxamide
CID 669586
Benzo[1,3]dioxol-5-yl-(4-benzyl-piperidin-1-yl)-methanone
CID 669592
N-(1,3-benzodioxol-5-ylmethyl)-2-chlorobenzamide
CID 689241
Pyrrolidine, 1-(1,3-benzodioxol-5-ylcarbonyl)-
CID 785832
Azepan-1-Yl(1,3-Benzodioxol-5-Yl)Methanone
CID 673374
N-(1,3-Benzodioxol-5-ylmethyl)-4-bromobenzamide
CID 603320
N-cyclohexyl-N-methyl-1,3-benzodioxole-5-carboxamide
CID 2813904
1-(1,3-Benzodioxol-5-ylcarbonyl)-4-methylpiperidine
CID 5237226

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-1,3-benzodioxole-5-carboxamide (CID 891693) is N-[(2-chlorophenyl)methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-1,3-benzodioxole-5-carboxamide is O=C(NCc1ccccc1Cl)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is WZYUHZTVGLGYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO3/c16-12-4-2-1-3-11(12)8-17-15(18)10-5-6-13-14(7-10)20-9-19-13/h1-7H,8-9H2,(H,17,18).
What are the key properties of N-[(2-chlorophenyl)methyl]-1,3-benzodioxole-5-carboxamide?
N-[(2-chlorophenyl)methyl]-1,3-benzodioxole-5-carboxamide 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-[(2-chlorophenyl)methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 891693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).