5-bromo-3,6-dimethyl-1H-benzimidazol-2-one;ethane

C11H15BrN2O — CID 177355002

IUPAC5-bromo-3,6-dimethyl-1H-benzimidazol-2-one;ethane
SMILESCC.Cc1cc2[nH]c(=O)n(C)c2cc1Br
InChIInChI=1S/C9H9BrN2O.C2H6/c1-5-3-7-8(4-6(5)10)12(2)9(13)11-7;1-2/h3-4H,1-2H3,(H,11,13);1-2H3
InChIKeyYIABYXQPKROSCS-UHFFFAOYSA-N
MW271.16 g/mol
LogP2.96
Rot. Bonds

About 5-bromo-3,6-dimethyl-1H-benzimidazol-2-one;ethane

5-bromo-3,6-dimethyl-1H-benzimidazol-2-one;ethane (PubChem CID 177355002) has the molecular formula C11H15BrN2O and a molecular weight of 271.16 g/mol. Its IUPAC name is 5-bromo-3,6-dimethyl-1H-benzimidazol-2-one;ethane.

Molecular Properties

Compound Name5-bromo-3,6-dimethyl-1H-benzimidazol-2-one;ethane
PubChem CID177355002
Molecular FormulaC11H15BrN2O
Molecular Weight271.16 g/mol
Exact Mass270.04
IUPAC Name5-bromo-3,6-dimethyl-1H-benzimidazol-2-one;ethane
SMILESCC.Cc1cc2[nH]c(=O)n(C)c2cc1Br
InChIInChI=1S/C9H9BrN2O.C2H6/c1-5-3-7-8(4-6(5)10)12(2)9(13)11-7;1-2/h3-4H,1-2H3,(H,11,13);1-2H3
InChIKeyYIABYXQPKROSCS-UHFFFAOYSA-N
XLogP2.96
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.16
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3,6-dimethyl-1H-benzimidazol-2-one;ethane?
The IUPAC name of 5-bromo-3,6-dimethyl-1H-benzimidazol-2-one;ethane (CID 177355002) is 5-bromo-3,6-dimethyl-1H-benzimidazol-2-one;ethane.
What is the SMILES notation for 5-bromo-3,6-dimethyl-1H-benzimidazol-2-one;ethane?
The canonical SMILES for 5-bromo-3,6-dimethyl-1H-benzimidazol-2-one;ethane is CC.Cc1cc2[nH]c(=O)n(C)c2cc1Br.
What is the InChIKey of 5-bromo-3,6-dimethyl-1H-benzimidazol-2-one;ethane?
The InChIKey is YIABYXQPKROSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O.C2H6/c1-5-3-7-8(4-6(5)10)12(2)9(13)11-7;1-2/h3-4H,1-2H3,(H,11,13);1-2H3.
What are the key properties of 5-bromo-3,6-dimethyl-1H-benzimidazol-2-one;ethane?
5-bromo-3,6-dimethyl-1H-benzimidazol-2-one;ethane has a molecular weight of 271.16 g/mol, XLogP of 2.96, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3,6-dimethyl-1H-benzimidazol-2-one;ethane is sourced from PubChem (CID 177355002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).