N-(3-chloro-4-methoxyphenyl)-1,3-benzodioxole-5-carboxamide

C15H12ClNO4 — CID 969075

IUPACN-(3-chloro-4-methoxyphenyl)-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1Cl
InChIInChI=1S/C15H12ClNO4/c1-19-12-5-3-10(7-11(12)16)17-15(18)9-2-4-13-14(6-9)21-8-20-13/h2-7H,8H2,1H3,(H,17,18)
InChIKeyHVKBDHDQWGYXTP-UHFFFAOYSA-N
MW305.72 g/mol
LogP3.33
Rot. Bonds3

About N-(3-chloro-4-methoxyphenyl)-1,3-benzodioxole-5-carboxamide

N-(3-chloro-4-methoxyphenyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 969075) has the molecular formula C15H12ClNO4 and a molecular weight of 305.72 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-1,3-benzodioxole-5-carboxamide
PubChem CID969075
Molecular FormulaC15H12ClNO4
Molecular Weight305.72 g/mol
Exact Mass305.05
IUPAC NameN-(3-chloro-4-methoxyphenyl)-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1Cl
InChIInChI=1S/C15H12ClNO4/c1-19-12-5-3-10(7-11(12)16)17-15(18)9-2-4-13-14(6-9)21-8-20-13/h2-7H,8H2,1H3,(H,17,18)
InChIKeyHVKBDHDQWGYXTP-UHFFFAOYSA-N
XLogP3.33
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-1,3-benzodioxole-5-carboxamide (CID 969075) is N-(3-chloro-4-methoxyphenyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-1,3-benzodioxole-5-carboxamide is COc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is HVKBDHDQWGYXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO4/c1-19-12-5-3-10(7-11(12)16)17-15(18)9-2-4-13-14(6-9)21-8-20-13/h2-7H,8H2,1H3,(H,17,18).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-1,3-benzodioxole-5-carboxamide?
N-(3-chloro-4-methoxyphenyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 305.72 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 969075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).