5-bromo-6-(2-ethyl-1-hydroxybutyl)-1,3-dimethylbenzimidazol-2-one

C15H21BrN2O2 — CID 62350096

IUPAC5-bromo-6-(2-ethyl-1-hydroxybutyl)-1,3-dimethylbenzimidazol-2-one
SMILESCCC(CC)C(O)c1cc2c(cc1Br)n(C)c(=O)n2C
InChIInChI=1S/C15H21BrN2O2/c1-5-9(6-2)14(19)10-7-12-13(8-11(10)16)18(4)15(20)17(12)3/h7-9,14,19H,5-6H2,1-4H3
InChIKeyISYQHHIKSUQOCJ-UHFFFAOYSA-N
MW341.25 g/mol
LogP3.11
Rot. Bonds4

About 5-bromo-6-(2-ethyl-1-hydroxybutyl)-1,3-dimethylbenzimidazol-2-one

5-bromo-6-(2-ethyl-1-hydroxybutyl)-1,3-dimethylbenzimidazol-2-one (PubChem CID 62350096) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is 5-bromo-6-(2-ethyl-1-hydroxybutyl)-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-6-(2-ethyl-1-hydroxybutyl)-1,3-dimethylbenzimidazol-2-one
PubChem CID62350096
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Name5-bromo-6-(2-ethyl-1-hydroxybutyl)-1,3-dimethylbenzimidazol-2-one
SMILESCCC(CC)C(O)c1cc2c(cc1Br)n(C)c(=O)n2C
InChIInChI=1S/C15H21BrN2O2/c1-5-9(6-2)14(19)10-7-12-13(8-11(10)16)18(4)15(20)17(12)3/h7-9,14,19H,5-6H2,1-4H3
InChIKeyISYQHHIKSUQOCJ-UHFFFAOYSA-N
XLogP3.11
TPSA47.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(2-ethyl-1-hydroxybutyl)-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-bromo-6-(2-ethyl-1-hydroxybutyl)-1,3-dimethylbenzimidazol-2-one (CID 62350096) is 5-bromo-6-(2-ethyl-1-hydroxybutyl)-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-bromo-6-(2-ethyl-1-hydroxybutyl)-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-bromo-6-(2-ethyl-1-hydroxybutyl)-1,3-dimethylbenzimidazol-2-one is CCC(CC)C(O)c1cc2c(cc1Br)n(C)c(=O)n2C.
What is the InChIKey of 5-bromo-6-(2-ethyl-1-hydroxybutyl)-1,3-dimethylbenzimidazol-2-one?
The InChIKey is ISYQHHIKSUQOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-5-9(6-2)14(19)10-7-12-13(8-11(10)16)18(4)15(20)17(12)3/h7-9,14,19H,5-6H2,1-4H3.
What are the key properties of 5-bromo-6-(2-ethyl-1-hydroxybutyl)-1,3-dimethylbenzimidazol-2-one?
5-bromo-6-(2-ethyl-1-hydroxybutyl)-1,3-dimethylbenzimidazol-2-one has a molecular weight of 341.25 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(2-ethyl-1-hydroxybutyl)-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 62350096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).