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

C15H13NO4 — CID 669571

IUPACN-(3-methoxyphenyl)-1,3-benzodioxole-5-carboxamide
SMILESCOc1cccc(NC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C15H13NO4/c1-18-12-4-2-3-11(8-12)16-15(17)10-5-6-13-14(7-10)20-9-19-13/h2-8H,9H2,1H3,(H,16,17)
InChIKeyQSPWHYKWXYTIIG-UHFFFAOYSA-N
MW271.27 g/mol
LogP2.68
Rot. Bonds3

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

N-(3-methoxyphenyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 669571) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-1,3-benzodioxole-5-carboxamide
PubChem CID669571
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC NameN-(3-methoxyphenyl)-1,3-benzodioxole-5-carboxamide
SMILESCOc1cccc(NC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C15H13NO4/c1-18-12-4-2-3-11(8-12)16-15(17)10-5-6-13-14(7-10)20-9-19-13/h2-8H,9H2,1H3,(H,16,17)
InChIKeyQSPWHYKWXYTIIG-UHFFFAOYSA-N
XLogP2.68
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(3-methoxyphenyl)-1,3-benzodioxole-5-carboxamide (CID 669571) is N-(3-methoxyphenyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(3-methoxyphenyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(3-methoxyphenyl)-1,3-benzodioxole-5-carboxamide is COc1cccc(NC(=O)c2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-(3-methoxyphenyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is QSPWHYKWXYTIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4/c1-18-12-4-2-3-11(8-12)16-15(17)10-5-6-13-14(7-10)20-9-19-13/h2-8H,9H2,1H3,(H,16,17).
What are the key properties of N-(3-methoxyphenyl)-1,3-benzodioxole-5-carboxamide?
N-(3-methoxyphenyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 271.27 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 669571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).