5-bromo-1,3-dimethyl-6-(3-methylbutanoyl)benzimidazol-2-one

C14H17BrN2O2 — CID 62351309

IUPAC5-bromo-1,3-dimethyl-6-(3-methylbutanoyl)benzimidazol-2-one
SMILESCC(C)CC(=O)c1cc2c(cc1Br)n(C)c(=O)n2C
InChIInChI=1S/C14H17BrN2O2/c1-8(2)5-13(18)9-6-11-12(7-10(9)15)17(4)14(19)16(11)3/h6-8H,5H2,1-4H3
InChIKeyFUFYXPRLAQXCPD-UHFFFAOYSA-N
MW325.21 g/mol
LogP2.87
Rot. Bonds3

About 5-bromo-1,3-dimethyl-6-(3-methylbutanoyl)benzimidazol-2-one

5-bromo-1,3-dimethyl-6-(3-methylbutanoyl)benzimidazol-2-one (PubChem CID 62351309) has the molecular formula C14H17BrN2O2 and a molecular weight of 325.21 g/mol. Its IUPAC name is 5-bromo-1,3-dimethyl-6-(3-methylbutanoyl)benzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-1,3-dimethyl-6-(3-methylbutanoyl)benzimidazol-2-one
PubChem CID62351309
Molecular FormulaC14H17BrN2O2
Molecular Weight325.21 g/mol
Exact Mass324.05
IUPAC Name5-bromo-1,3-dimethyl-6-(3-methylbutanoyl)benzimidazol-2-one
SMILESCC(C)CC(=O)c1cc2c(cc1Br)n(C)c(=O)n2C
InChIInChI=1S/C14H17BrN2O2/c1-8(2)5-13(18)9-6-11-12(7-10(9)15)17(4)14(19)16(11)3/h6-8H,5H2,1-4H3
InChIKeyFUFYXPRLAQXCPD-UHFFFAOYSA-N
XLogP2.87
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,3-dimethyl-6-(3-methylbutanoyl)benzimidazol-2-one?
The IUPAC name of 5-bromo-1,3-dimethyl-6-(3-methylbutanoyl)benzimidazol-2-one (CID 62351309) is 5-bromo-1,3-dimethyl-6-(3-methylbutanoyl)benzimidazol-2-one.
What is the SMILES notation for 5-bromo-1,3-dimethyl-6-(3-methylbutanoyl)benzimidazol-2-one?
The canonical SMILES for 5-bromo-1,3-dimethyl-6-(3-methylbutanoyl)benzimidazol-2-one is CC(C)CC(=O)c1cc2c(cc1Br)n(C)c(=O)n2C.
What is the InChIKey of 5-bromo-1,3-dimethyl-6-(3-methylbutanoyl)benzimidazol-2-one?
The InChIKey is FUFYXPRLAQXCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2/c1-8(2)5-13(18)9-6-11-12(7-10(9)15)17(4)14(19)16(11)3/h6-8H,5H2,1-4H3.
What are the key properties of 5-bromo-1,3-dimethyl-6-(3-methylbutanoyl)benzimidazol-2-one?
5-bromo-1,3-dimethyl-6-(3-methylbutanoyl)benzimidazol-2-one has a molecular weight of 325.21 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,3-dimethyl-6-(3-methylbutanoyl)benzimidazol-2-one is sourced from PubChem (CID 62351309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).