5-bromo-6-(1-chloro-2-methylbutyl)-1,3-dihydrobenzimidazol-2-one

C12H14BrClN2O — CID 55068229

IUPAC5-bromo-6-(1-chloro-2-methylbutyl)-1,3-dihydrobenzimidazol-2-one
SMILESCCC(C)C(Cl)c1cc2[nH]c(=O)[nH]c2cc1Br
InChIInChI=1S/C12H14BrClN2O/c1-3-6(2)11(14)7-4-9-10(5-8(7)13)16-12(17)15-9/h4-6,11H,3H2,1-2H3,(H2,15,16,17)
InChIKeyJDGXMCWHEALOLE-UHFFFAOYSA-N
MW317.61 g/mol
LogP3.94
Rot. Bonds3

About 5-bromo-6-(1-chloro-2-methylbutyl)-1,3-dihydrobenzimidazol-2-one

5-bromo-6-(1-chloro-2-methylbutyl)-1,3-dihydrobenzimidazol-2-one (PubChem CID 55068229) has the molecular formula C12H14BrClN2O and a molecular weight of 317.61 g/mol. Its IUPAC name is 5-bromo-6-(1-chloro-2-methylbutyl)-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-6-(1-chloro-2-methylbutyl)-1,3-dihydrobenzimidazol-2-one
PubChem CID55068229
Molecular FormulaC12H14BrClN2O
Molecular Weight317.61 g/mol
Exact Mass316.00
IUPAC Name5-bromo-6-(1-chloro-2-methylbutyl)-1,3-dihydrobenzimidazol-2-one
SMILESCCC(C)C(Cl)c1cc2[nH]c(=O)[nH]c2cc1Br
InChIInChI=1S/C12H14BrClN2O/c1-3-6(2)11(14)7-4-9-10(5-8(7)13)16-12(17)15-9/h4-6,11H,3H2,1-2H3,(H2,15,16,17)
InChIKeyJDGXMCWHEALOLE-UHFFFAOYSA-N
XLogP3.94
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.61
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-bromo-6-(1-chloro-2-methylbutyl)-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-bromo-6-(1-chloro-2-methylbutyl)-1,3-dihydrobenzimidazol-2-one (CID 55068229) is 5-bromo-6-(1-chloro-2-methylbutyl)-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-bromo-6-(1-chloro-2-methylbutyl)-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-bromo-6-(1-chloro-2-methylbutyl)-1,3-dihydrobenzimidazol-2-one is CCC(C)C(Cl)c1cc2[nH]c(=O)[nH]c2cc1Br.
What is the InChIKey of 5-bromo-6-(1-chloro-2-methylbutyl)-1,3-dihydrobenzimidazol-2-one?
The InChIKey is JDGXMCWHEALOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN2O/c1-3-6(2)11(14)7-4-9-10(5-8(7)13)16-12(17)15-9/h4-6,11H,3H2,1-2H3,(H2,15,16,17).
What are the key properties of 5-bromo-6-(1-chloro-2-methylbutyl)-1,3-dihydrobenzimidazol-2-one?
5-bromo-6-(1-chloro-2-methylbutyl)-1,3-dihydrobenzimidazol-2-one has a molecular weight of 317.61 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(1-chloro-2-methylbutyl)-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 55068229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).