3-bromo-4-methyl-N-(oxolan-2-ylmethyl)benzamide

C13H16BrNO2 — CID 2925575

IUPAC3-bromo-4-methyl-N-(oxolan-2-ylmethyl)benzamide
SMILESCc1ccc(C(=O)NCC2CCCO2)cc1Br
InChIInChI=1S/C13H16BrNO2/c1-9-4-5-10(7-12(9)14)13(16)15-8-11-3-2-6-17-11/h4-5,7,11H,2-3,6,8H2,1H3,(H,15,16)
InChIKeyWEHGXHAEMRDSAH-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.67
Rot. Bonds3

About 3-bromo-4-methyl-N-(oxolan-2-ylmethyl)benzamide

3-bromo-4-methyl-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 2925575) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 3-bromo-4-methyl-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-bromo-4-methyl-N-(oxolan-2-ylmethyl)benzamide
PubChem CID2925575
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name3-bromo-4-methyl-N-(oxolan-2-ylmethyl)benzamide
SMILESCc1ccc(C(=O)NCC2CCCO2)cc1Br
InChIInChI=1S/C13H16BrNO2/c1-9-4-5-10(7-12(9)14)13(16)15-8-11-3-2-6-17-11/h4-5,7,11H,2-3,6,8H2,1H3,(H,15,16)
InChIKeyWEHGXHAEMRDSAH-UHFFFAOYSA-N
XLogP2.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 3-bromo-4-methyl-N-(oxolan-2-ylmethyl)benzamide (CID 2925575) is 3-bromo-4-methyl-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 3-bromo-4-methyl-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 3-bromo-4-methyl-N-(oxolan-2-ylmethyl)benzamide is Cc1ccc(C(=O)NCC2CCCO2)cc1Br.
What is the InChIKey of 3-bromo-4-methyl-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is WEHGXHAEMRDSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-9-4-5-10(7-12(9)14)13(16)15-8-11-3-2-6-17-11/h4-5,7,11H,2-3,6,8H2,1H3,(H,15,16).
What are the key properties of 3-bromo-4-methyl-N-(oxolan-2-ylmethyl)benzamide?
3-bromo-4-methyl-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 298.18 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 2925575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).