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

C12H14BrNO2 — CID 531994

IUPAC3-bromo-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(NCC1CCCO1)c1cccc(Br)c1
InChIInChI=1S/C12H14BrNO2/c13-10-4-1-3-9(7-10)12(15)14-8-11-5-2-6-16-11/h1,3-4,7,11H,2,5-6,8H2,(H,14,15)
InChIKeyFJPKLVKEBYECMO-UHFFFAOYSA-N
MW284.15 g/mol
LogP2.36
Rot. Bonds3

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

3-bromo-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 531994) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is 3-bromo-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-bromo-N-(oxolan-2-ylmethyl)benzamide
PubChem CID531994
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name3-bromo-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(NCC1CCCO1)c1cccc(Br)c1
InChIInChI=1S/C12H14BrNO2/c13-10-4-1-3-9(7-10)12(15)14-8-11-5-2-6-16-11/h1,3-4,7,11H,2,5-6,8H2,(H,14,15)
InChIKeyFJPKLVKEBYECMO-UHFFFAOYSA-N
XLogP2.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 3-bromo-N-(oxolan-2-ylmethyl)benzamide (CID 531994) is 3-bromo-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 3-bromo-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 3-bromo-N-(oxolan-2-ylmethyl)benzamide is O=C(NCC1CCCO1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is FJPKLVKEBYECMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c13-10-4-1-3-9(7-10)12(15)14-8-11-5-2-6-16-11/h1,3-4,7,11H,2,5-6,8H2,(H,14,15).
What are the key properties of 3-bromo-N-(oxolan-2-ylmethyl)benzamide?
3-bromo-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 284.15 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 531994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).