N-(1,3-benzodioxol-5-yl)-4-bromo-2-methoxybenzamide

C15H12BrNO4 — CID 78987803

IUPACN-(1,3-benzodioxol-5-yl)-4-bromo-2-methoxybenzamide
SMILESCOc1cc(Br)ccc1C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H12BrNO4/c1-19-13-6-9(16)2-4-11(13)15(18)17-10-3-5-12-14(7-10)21-8-20-12/h2-7H,8H2,1H3,(H,17,18)
InChIKeyLLJXWTQZTJLXCU-UHFFFAOYSA-N
MW350.17 g/mol
LogP3.44
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-4-bromo-2-methoxybenzamide

N-(1,3-benzodioxol-5-yl)-4-bromo-2-methoxybenzamide (PubChem CID 78987803) has the molecular formula C15H12BrNO4 and a molecular weight of 350.17 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-bromo-2-methoxybenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-4-bromo-2-methoxybenzamide
PubChem CID78987803
Molecular FormulaC15H12BrNO4
Molecular Weight350.17 g/mol
Exact Mass348.99
IUPAC NameN-(1,3-benzodioxol-5-yl)-4-bromo-2-methoxybenzamide
SMILESCOc1cc(Br)ccc1C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H12BrNO4/c1-19-13-6-9(16)2-4-11(13)15(18)17-10-3-5-12-14(7-10)21-8-20-12/h2-7H,8H2,1H3,(H,17,18)
InChIKeyLLJXWTQZTJLXCU-UHFFFAOYSA-N
XLogP3.44
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.17
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-methoxy-5-phenylbenzamide
CID 110426304
N-(1,3-benzodioxol-5-yl)-3,5-dimethoxy-4-methylbenzamide
CID 2640874
4-bromo-N-(3-chloro-4-methylphenyl)-2-methoxybenzamide
CID 115369155
4-bromo-2-methoxy-N-(4-propan-2-ylphenyl)benzamide
CID 115369160
(2R)-N-(1,3-benzodioxol-5-yl)-2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]propanamide
CID 40938280
N-(3,4-dimethoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 16619123
N-(1,3-benzodioxol-5-yl)-3,5-dibromobenzamide
CID 107980044
3,5-dibromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxybenzamide
CID 17111500
4-bromo-N-[3-(hydroxymethyl)phenyl]-2-methoxybenzamide
CID 78988027
N-(1,3-benzodioxol-5-yl)-2-[ethyl(methylsulfonyl)amino]-4,5-dimethoxybenzamide
CID 30149167
2-amino-N-(1,3-benzodioxol-5-yl)-5-methylbenzamide
CID 62059841
N-(1,3-benzodioxol-5-yl)-2-bromo-5-iodobenzamide
CID 103988951

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-4-bromo-2-methoxybenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-bromo-2-methoxybenzamide (CID 78987803) is N-(1,3-benzodioxol-5-yl)-4-bromo-2-methoxybenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-bromo-2-methoxybenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-bromo-2-methoxybenzamide is COc1cc(Br)ccc1C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-bromo-2-methoxybenzamide?
The InChIKey is LLJXWTQZTJLXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO4/c1-19-13-6-9(16)2-4-11(13)15(18)17-10-3-5-12-14(7-10)21-8-20-12/h2-7H,8H2,1H3,(H,17,18).
What are the key properties of N-(1,3-benzodioxol-5-yl)-4-bromo-2-methoxybenzamide?
N-(1,3-benzodioxol-5-yl)-4-bromo-2-methoxybenzamide has a molecular weight of 350.17 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-4-bromo-2-methoxybenzamide is sourced from PubChem (CID 78987803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).