5-(1-bromo-2,2-dimethylbutyl)-1,3-dimethylbenzimidazol-2-one

C15H21BrN2O — CID 55103305

IUPAC5-(1-bromo-2,2-dimethylbutyl)-1,3-dimethylbenzimidazol-2-one
SMILESCCC(C)(C)C(Br)c1ccc2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C15H21BrN2O/c1-6-15(2,3)13(16)10-7-8-11-12(9-10)18(5)14(19)17(11)4/h7-9,13H,6H2,1-5H3
InChIKeyVTIMOVPTCNJEIN-UHFFFAOYSA-N
MW325.25 g/mol
LogP3.75
Rot. Bonds3

About 5-(1-bromo-2,2-dimethylbutyl)-1,3-dimethylbenzimidazol-2-one

5-(1-bromo-2,2-dimethylbutyl)-1,3-dimethylbenzimidazol-2-one (PubChem CID 55103305) has the molecular formula C15H21BrN2O and a molecular weight of 325.25 g/mol. Its IUPAC name is 5-(1-bromo-2,2-dimethylbutyl)-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-(1-bromo-2,2-dimethylbutyl)-1,3-dimethylbenzimidazol-2-one
PubChem CID55103305
Molecular FormulaC15H21BrN2O
Molecular Weight325.25 g/mol
Exact Mass324.08
IUPAC Name5-(1-bromo-2,2-dimethylbutyl)-1,3-dimethylbenzimidazol-2-one
SMILESCCC(C)(C)C(Br)c1ccc2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C15H21BrN2O/c1-6-15(2,3)13(16)10-7-8-11-12(9-10)18(5)14(19)17(11)4/h7-9,13H,6H2,1-5H3
InChIKeyVTIMOVPTCNJEIN-UHFFFAOYSA-N
XLogP3.75
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-bromo-2,2-dimethylbutyl)-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-(1-bromo-2,2-dimethylbutyl)-1,3-dimethylbenzimidazol-2-one (CID 55103305) is 5-(1-bromo-2,2-dimethylbutyl)-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-(1-bromo-2,2-dimethylbutyl)-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-(1-bromo-2,2-dimethylbutyl)-1,3-dimethylbenzimidazol-2-one is CCC(C)(C)C(Br)c1ccc2c(c1)n(C)c(=O)n2C.
What is the InChIKey of 5-(1-bromo-2,2-dimethylbutyl)-1,3-dimethylbenzimidazol-2-one?
The InChIKey is VTIMOVPTCNJEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O/c1-6-15(2,3)13(16)10-7-8-11-12(9-10)18(5)14(19)17(11)4/h7-9,13H,6H2,1-5H3.
What are the key properties of 5-(1-bromo-2,2-dimethylbutyl)-1,3-dimethylbenzimidazol-2-one?
5-(1-bromo-2,2-dimethylbutyl)-1,3-dimethylbenzimidazol-2-one has a molecular weight of 325.25 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-bromo-2,2-dimethylbutyl)-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 55103305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).