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

C13H16Br2N2O — CID 62350107

IUPAC5-bromo-6-(1-bromobutyl)-1,3-dimethylbenzimidazol-2-one
SMILESCCCC(Br)c1cc2c(cc1Br)n(C)c(=O)n2C
InChIInChI=1S/C13H16Br2N2O/c1-4-5-9(14)8-6-11-12(7-10(8)15)17(3)13(18)16(11)2/h6-7,9H,4-5H2,1-3H3
InChIKeyBUBUCQDUYYUESK-UHFFFAOYSA-N
MW376.09 g/mol
LogP3.88
Rot. Bonds3

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

5-bromo-6-(1-bromobutyl)-1,3-dimethylbenzimidazol-2-one (PubChem CID 62350107) has the molecular formula C13H16Br2N2O and a molecular weight of 376.09 g/mol. Its IUPAC name is 5-bromo-6-(1-bromobutyl)-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-6-(1-bromobutyl)-1,3-dimethylbenzimidazol-2-one
PubChem CID62350107
Molecular FormulaC13H16Br2N2O
Molecular Weight376.09 g/mol
Exact Mass373.96
IUPAC Name5-bromo-6-(1-bromobutyl)-1,3-dimethylbenzimidazol-2-one
SMILESCCCC(Br)c1cc2c(cc1Br)n(C)c(=O)n2C
InChIInChI=1S/C13H16Br2N2O/c1-4-5-9(14)8-6-11-12(7-10(8)15)17(3)13(18)16(11)2/h6-7,9H,4-5H2,1-3H3
InChIKeyBUBUCQDUYYUESK-UHFFFAOYSA-N
XLogP3.88
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.09
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-6-(1-bromoethyl)-1,3-dimethylbenzimidazol-2-one
CID 62352354
5-bromo-6-(2-ethyl-1-hydroxybutyl)-1,3-dimethylbenzimidazol-2-one
CID 62350096
5,6-dibromo-1,3-dimethylbenzimidazol-2-one
CID 3517091
4-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)pentanoic acid
CID 115420823
4-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-hydroxybutanoic acid
CID 62350963
1,4-dibromo-2-(1-bromobutyl)-5-methylbenzene
CID 81473463
5-bromo-6-[bromo(furan-2-yl)methyl]-1,3-dimethylbenzimidazol-2-one
CID 62352206
5-bromo-6-[bromo-(5-bromothiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one
CID 107964782
5-(1-amino-2-cyclopropylethyl)-6-bromo-1,3-dimethylbenzimidazol-2-one
CID 62351685
5-bromo-6-[3,3-dimethyl-1-(methylamino)butyl]-1,3-dimethylbenzimidazol-2-one
CID 62350797
5-bromo-6-[hydroxy(thiophen-2-yl)methyl]-1,3-dimethylbenzimidazol-2-one
CID 62352035
5-bromo-6-[hydroxy-(2-methylfuran-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one
CID 62352175

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(1-bromobutyl)-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-bromo-6-(1-bromobutyl)-1,3-dimethylbenzimidazol-2-one (CID 62350107) is 5-bromo-6-(1-bromobutyl)-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-bromo-6-(1-bromobutyl)-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-bromo-6-(1-bromobutyl)-1,3-dimethylbenzimidazol-2-one is CCCC(Br)c1cc2c(cc1Br)n(C)c(=O)n2C.
What is the InChIKey of 5-bromo-6-(1-bromobutyl)-1,3-dimethylbenzimidazol-2-one?
The InChIKey is BUBUCQDUYYUESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2N2O/c1-4-5-9(14)8-6-11-12(7-10(8)15)17(3)13(18)16(11)2/h6-7,9H,4-5H2,1-3H3.
What are the key properties of 5-bromo-6-(1-bromobutyl)-1,3-dimethylbenzimidazol-2-one?
5-bromo-6-(1-bromobutyl)-1,3-dimethylbenzimidazol-2-one has a molecular weight of 376.09 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(1-bromobutyl)-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 62350107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).