4-bromo-3-(2,2-dimethylpropyl)-1H-benzimidazol-2-one

C12H15BrN2O — CID 117209127

IUPAC4-bromo-3-(2,2-dimethylpropyl)-1H-benzimidazol-2-one
SMILESCC(C)(C)Cn1c(=O)[nH]c2cccc(Br)c21
InChIInChI=1S/C12H15BrN2O/c1-12(2,3)7-15-10-8(13)5-4-6-9(10)14-11(15)16/h4-6H,7H2,1-3H3,(H,14,16)
InChIKeyKAPOMDSIJLPOEL-UHFFFAOYSA-N
MW283.17 g/mol
LogP3.14
Rot. Bonds1

About 4-bromo-3-(2,2-dimethylpropyl)-1H-benzimidazol-2-one

4-bromo-3-(2,2-dimethylpropyl)-1H-benzimidazol-2-one (PubChem CID 117209127) has the molecular formula C12H15BrN2O and a molecular weight of 283.17 g/mol. Its IUPAC name is 4-bromo-3-(2,2-dimethylpropyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name4-bromo-3-(2,2-dimethylpropyl)-1H-benzimidazol-2-one
PubChem CID117209127
Molecular FormulaC12H15BrN2O
Molecular Weight283.17 g/mol
Exact Mass282.04
IUPAC Name4-bromo-3-(2,2-dimethylpropyl)-1H-benzimidazol-2-one
SMILESCC(C)(C)Cn1c(=O)[nH]c2cccc(Br)c21
InChIInChI=1S/C12H15BrN2O/c1-12(2,3)7-15-10-8(13)5-4-6-9(10)14-11(15)16/h4-6H,7H2,1-3H3,(H,14,16)
InChIKeyKAPOMDSIJLPOEL-UHFFFAOYSA-N
XLogP3.14
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(2,2-dimethylpropyl)-1H-benzimidazol-2-one?
The IUPAC name of 4-bromo-3-(2,2-dimethylpropyl)-1H-benzimidazol-2-one (CID 117209127) is 4-bromo-3-(2,2-dimethylpropyl)-1H-benzimidazol-2-one.
What is the SMILES notation for 4-bromo-3-(2,2-dimethylpropyl)-1H-benzimidazol-2-one?
The canonical SMILES for 4-bromo-3-(2,2-dimethylpropyl)-1H-benzimidazol-2-one is CC(C)(C)Cn1c(=O)[nH]c2cccc(Br)c21.
What is the InChIKey of 4-bromo-3-(2,2-dimethylpropyl)-1H-benzimidazol-2-one?
The InChIKey is KAPOMDSIJLPOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O/c1-12(2,3)7-15-10-8(13)5-4-6-9(10)14-11(15)16/h4-6H,7H2,1-3H3,(H,14,16).
What are the key properties of 4-bromo-3-(2,2-dimethylpropyl)-1H-benzimidazol-2-one?
4-bromo-3-(2,2-dimethylpropyl)-1H-benzimidazol-2-one has a molecular weight of 283.17 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(2,2-dimethylpropyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 117209127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).