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

C16H13NO4 — CID 2163239

IUPACN-(3-acetylphenyl)-1,3-benzodioxole-5-carboxamide
SMILESCC(=O)c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C16H13NO4/c1-10(18)11-3-2-4-13(7-11)17-16(19)12-5-6-14-15(8-12)21-9-20-14/h2-8H,9H2,1H3,(H,17,19)
InChIKeyIEEXAUUKIUMLER-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.87
Rot. Bonds3

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

N-(3-acetylphenyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 2163239) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is N-(3-acetylphenyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-1,3-benzodioxole-5-carboxamide
PubChem CID2163239
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC NameN-(3-acetylphenyl)-1,3-benzodioxole-5-carboxamide
SMILESCC(=O)c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C16H13NO4/c1-10(18)11-3-2-4-13(7-11)17-16(19)12-5-6-14-15(8-12)21-9-20-14/h2-8H,9H2,1H3,(H,17,19)
InChIKeyIEEXAUUKIUMLER-UHFFFAOYSA-N
XLogP2.87
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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6-(2-Fluorophenyl)-1,3-dioxolo(4,5-g)quinolin-8(5H)-one
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Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(3-acetylphenyl)-1,3-benzodioxole-5-carboxamide (CID 2163239) is N-(3-acetylphenyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(3-acetylphenyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(3-acetylphenyl)-1,3-benzodioxole-5-carboxamide is CC(=O)c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-(3-acetylphenyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is IEEXAUUKIUMLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4/c1-10(18)11-3-2-4-13(7-11)17-16(19)12-5-6-14-15(8-12)21-9-20-14/h2-8H,9H2,1H3,(H,17,19).
What are the key properties of N-(3-acetylphenyl)-1,3-benzodioxole-5-carboxamide?
N-(3-acetylphenyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 283.28 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 2163239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).