3-acetyl-4-bromo-1H-benzimidazol-2-one

C9H7BrN2O2 — CID 18449361

IUPAC3-acetyl-4-bromo-1H-benzimidazol-2-one
SMILESCC(=O)n1c(=O)[nH]c2cccc(Br)c21
InChIInChI=1S/C9H7BrN2O2/c1-5(13)12-8-6(10)3-2-4-7(8)11-9(12)14/h2-4H,1H3,(H,11,14)
InChIKeyBSUFWJHOALWSOC-UHFFFAOYSA-N
MW255.07 g/mol
LogP1.75
Rot. Bonds

About 3-acetyl-4-bromo-1H-benzimidazol-2-one

3-acetyl-4-bromo-1H-benzimidazol-2-one (PubChem CID 18449361) has the molecular formula C9H7BrN2O2 and a molecular weight of 255.07 g/mol. Its IUPAC name is 3-acetyl-4-bromo-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-acetyl-4-bromo-1H-benzimidazol-2-one
PubChem CID18449361
Molecular FormulaC9H7BrN2O2
Molecular Weight255.07 g/mol
Exact Mass253.97
IUPAC Name3-acetyl-4-bromo-1H-benzimidazol-2-one
SMILESCC(=O)n1c(=O)[nH]c2cccc(Br)c21
InChIInChI=1S/C9H7BrN2O2/c1-5(13)12-8-6(10)3-2-4-7(8)11-9(12)14/h2-4H,1H3,(H,11,14)
InChIKeyBSUFWJHOALWSOC-UHFFFAOYSA-N
XLogP1.75
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.07
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-bromo-1H-benzimidazol-2-one?
The IUPAC name of 3-acetyl-4-bromo-1H-benzimidazol-2-one (CID 18449361) is 3-acetyl-4-bromo-1H-benzimidazol-2-one.
What is the SMILES notation for 3-acetyl-4-bromo-1H-benzimidazol-2-one?
The canonical SMILES for 3-acetyl-4-bromo-1H-benzimidazol-2-one is CC(=O)n1c(=O)[nH]c2cccc(Br)c21.
What is the InChIKey of 3-acetyl-4-bromo-1H-benzimidazol-2-one?
The InChIKey is BSUFWJHOALWSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O2/c1-5(13)12-8-6(10)3-2-4-7(8)11-9(12)14/h2-4H,1H3,(H,11,14).
What are the key properties of 3-acetyl-4-bromo-1H-benzimidazol-2-one?
3-acetyl-4-bromo-1H-benzimidazol-2-one has a molecular weight of 255.07 g/mol, XLogP of 1.75, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-bromo-1H-benzimidazol-2-one is sourced from PubChem (CID 18449361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).