6-bromo-N-(2,3-dimethylphenyl)-1,3-benzodioxole-5-carboxamide

C16H14BrNO3 — CID 146464701

IUPAC6-bromo-N-(2,3-dimethylphenyl)-1,3-benzodioxole-5-carboxamide
SMILESCc1cccc(NC(=O)c2cc3c(cc2Br)OCO3)c1C
InChIInChI=1S/C16H14BrNO3/c1-9-4-3-5-13(10(9)2)18-16(19)11-6-14-15(7-12(11)17)21-8-20-14/h3-7H,8H2,1-2H3,(H,18,19)
InChIKeyZGGBBNAQBXADHP-UHFFFAOYSA-N
MW348.20 g/mol
LogP4.05
Rot. Bonds2

About 6-bromo-N-(2,3-dimethylphenyl)-1,3-benzodioxole-5-carboxamide

6-bromo-N-(2,3-dimethylphenyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 146464701) has the molecular formula C16H14BrNO3 and a molecular weight of 348.20 g/mol. Its IUPAC name is 6-bromo-N-(2,3-dimethylphenyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name6-bromo-N-(2,3-dimethylphenyl)-1,3-benzodioxole-5-carboxamide
PubChem CID146464701
Molecular FormulaC16H14BrNO3
Molecular Weight348.20 g/mol
Exact Mass347.02
IUPAC Name6-bromo-N-(2,3-dimethylphenyl)-1,3-benzodioxole-5-carboxamide
SMILESCc1cccc(NC(=O)c2cc3c(cc2Br)OCO3)c1C
InChIInChI=1S/C16H14BrNO3/c1-9-4-3-5-13(10(9)2)18-16(19)11-6-14-15(7-12(11)17)21-8-20-14/h3-7H,8H2,1-2H3,(H,18,19)
InChIKeyZGGBBNAQBXADHP-UHFFFAOYSA-N
XLogP4.05
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-(2,3-dimethylphenyl)-5-fluorobenzamide
CID 24695663
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,3-dimethylphenyl)acetamide
CID 39966173
6-bromo-N-(3-cyano-2-fluorophenyl)-1,3-benzodioxole-5-carboxamide
CID 146464697
2-bromo-N-(2,3-dimethylphenyl)-5-sulfanylbenzamide
CID 107021458
2-bromo-N-(2,3-dimethylphenyl)-3-methylbenzamide
CID 103852657
3-bromo-N-(2,3-dimethylphenyl)-4-methylbenzamide
CID 2062628
2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,3-dimethylphenyl)pyrimidine-5-carboxamide
CID 109258283
5-(1,3-benzodioxol-5-ylamino)-N-(2,3-dimethylphenyl)pyridine-3-carboxamide
CID 109243265
2-bromo-N-(6-chloro-1,3-benzodioxol-5-yl)-5-methylbenzamide
CID 80973088
5-(1,3-benzodioxol-5-ylamino)-N-(2,3-dimethylphenyl)pyrazine-2-carboxamide
CID 109291390
4-bromo-N-(2,3-dimethylphenyl)-2-methoxybenzamide
CID 78987526
5-bromo-2-butoxy-N-(2,3-dimethylphenyl)benzamide
CID 17350009

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(2,3-dimethylphenyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 6-bromo-N-(2,3-dimethylphenyl)-1,3-benzodioxole-5-carboxamide (CID 146464701) is 6-bromo-N-(2,3-dimethylphenyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 6-bromo-N-(2,3-dimethylphenyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 6-bromo-N-(2,3-dimethylphenyl)-1,3-benzodioxole-5-carboxamide is Cc1cccc(NC(=O)c2cc3c(cc2Br)OCO3)c1C.
What is the InChIKey of 6-bromo-N-(2,3-dimethylphenyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is ZGGBBNAQBXADHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO3/c1-9-4-3-5-13(10(9)2)18-16(19)11-6-14-15(7-12(11)17)21-8-20-14/h3-7H,8H2,1-2H3,(H,18,19).
What are the key properties of 6-bromo-N-(2,3-dimethylphenyl)-1,3-benzodioxole-5-carboxamide?
6-bromo-N-(2,3-dimethylphenyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 348.20 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(2,3-dimethylphenyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 146464701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).