N-[(3-bromophenyl)methyl]-1,3-benzodioxole-5-carboxamide

C15H12BrNO3 — CID 60739897

IUPACN-[(3-bromophenyl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCc1cccc(Br)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H12BrNO3/c16-12-3-1-2-10(6-12)8-17-15(18)11-4-5-13-14(7-11)20-9-19-13/h1-7H,8-9H2,(H,17,18)
InChIKeyGJCZXCQLFNKJAT-UHFFFAOYSA-N
MW334.17 g/mol
LogP3.11
Rot. Bonds3

About N-[(3-bromophenyl)methyl]-1,3-benzodioxole-5-carboxamide

N-[(3-bromophenyl)methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 60739897) has the molecular formula C15H12BrNO3 and a molecular weight of 334.17 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID60739897
Molecular FormulaC15H12BrNO3
Molecular Weight334.17 g/mol
Exact Mass333.00
IUPAC NameN-[(3-bromophenyl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCc1cccc(Br)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H12BrNO3/c16-12-3-1-2-10(6-12)8-17-15(18)11-4-5-13-14(7-11)20-9-19-13/h1-7H,8-9H2,(H,17,18)
InChIKeyGJCZXCQLFNKJAT-UHFFFAOYSA-N
XLogP3.11
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-(aminomethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 60918410
N-[[4-(hydroxymethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 107231683
N-benzyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 718621
N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide
CID 171432416
N-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 71801661
N-[2-[[3-(dimethylcarbamoyl)phenyl]methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 46424596
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dichlorobenzamide
CID 776037
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzamide
CID 670710
1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-benzyl-2-(hydroxymethyl)benzene-1,4-dicarboxamide
CID 101221566
1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-methylpropyl)benzene-1,3-dicarboxamide
CID 109051273
N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-(3-bromophenyl)acetamide
CID 113000628
N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide
CID 673797

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-1,3-benzodioxole-5-carboxamide (CID 60739897) is N-[(3-bromophenyl)methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-1,3-benzodioxole-5-carboxamide is O=C(NCc1cccc(Br)c1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(3-bromophenyl)methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is GJCZXCQLFNKJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO3/c16-12-3-1-2-10(6-12)8-17-15(18)11-4-5-13-14(7-11)20-9-19-13/h1-7H,8-9H2,(H,17,18).
What are the key properties of N-[(3-bromophenyl)methyl]-1,3-benzodioxole-5-carboxamide?
N-[(3-bromophenyl)methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 334.17 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 60739897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).