N-(1,3-benzodioxol-5-ylmethyl)-4-bromobenzamide

C15H12BrNO3 — CID 603320

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-bromobenzamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc(Br)cc1
InChIInChI=1S/C15H12BrNO3/c16-12-4-2-11(3-5-12)15(18)17-8-10-1-6-13-14(7-10)20-9-19-13/h1-7H,8-9H2,(H,17,18)
InChIKeyRUOJBMYYQISPAI-UHFFFAOYSA-N
MW334.17 g/mol
LogP3.11
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-4-bromobenzamide

N-(1,3-benzodioxol-5-ylmethyl)-4-bromobenzamide (PubChem CID 603320) has the molecular formula C15H12BrNO3 and a molecular weight of 334.17 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-bromobenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-bromobenzamide
PubChem CID603320
Molecular FormulaC15H12BrNO3
Molecular Weight334.17 g/mol
Exact Mass333.00
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-bromobenzamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc(Br)cc1
InChIInChI=1S/C15H12BrNO3/c16-12-4-2-11(3-5-12)15(18)17-8-10-1-6-13-14(7-10)20-9-19-13/h1-7H,8-9H2,(H,17,18)
InChIKeyRUOJBMYYQISPAI-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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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-bromobenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-bromobenzamide (CID 603320) is N-(1,3-benzodioxol-5-ylmethyl)-4-bromobenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-bromobenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-bromobenzamide is O=C(NCc1ccc2c(c1)OCO2)c1ccc(Br)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-bromobenzamide?
The InChIKey is RUOJBMYYQISPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO3/c16-12-4-2-11(3-5-12)15(18)17-8-10-1-6-13-14(7-10)20-9-19-13/h1-7H,8-9H2,(H,17,18).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-bromobenzamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-bromobenzamide 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-(1,3-benzodioxol-5-ylmethyl)-4-bromobenzamide is sourced from PubChem (CID 603320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).