6-bromo-4-fluoro-1,3-dimethylbenzimidazol-2-one

C9H8BrFN2O — CID 118647445

IUPAC6-bromo-4-fluoro-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2c(F)cc(Br)cc21
InChIInChI=1S/C9H8BrFN2O/c1-12-7-4-5(10)3-6(11)8(7)13(2)9(12)14/h3-4H,1-2H3
InChIKeyPVEFKRMEJUFVMU-UHFFFAOYSA-N
MW259.08 g/mol
LogP1.78
Rot. Bonds

About 6-bromo-4-fluoro-1,3-dimethylbenzimidazol-2-one

6-bromo-4-fluoro-1,3-dimethylbenzimidazol-2-one (PubChem CID 118647445) has the molecular formula C9H8BrFN2O and a molecular weight of 259.08 g/mol. Its IUPAC name is 6-bromo-4-fluoro-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name6-bromo-4-fluoro-1,3-dimethylbenzimidazol-2-one
PubChem CID118647445
Molecular FormulaC9H8BrFN2O
Molecular Weight259.08 g/mol
Exact Mass257.98
IUPAC Name6-bromo-4-fluoro-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2c(F)cc(Br)cc21
InChIInChI=1S/C9H8BrFN2O/c1-12-7-4-5(10)3-6(11)8(7)13(2)9(12)14/h3-4H,1-2H3
InChIKeyPVEFKRMEJUFVMU-UHFFFAOYSA-N
XLogP1.78
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.08
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-fluoro-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 6-bromo-4-fluoro-1,3-dimethylbenzimidazol-2-one (CID 118647445) is 6-bromo-4-fluoro-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 6-bromo-4-fluoro-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 6-bromo-4-fluoro-1,3-dimethylbenzimidazol-2-one is Cn1c(=O)n(C)c2c(F)cc(Br)cc21.
What is the InChIKey of 6-bromo-4-fluoro-1,3-dimethylbenzimidazol-2-one?
The InChIKey is PVEFKRMEJUFVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFN2O/c1-12-7-4-5(10)3-6(11)8(7)13(2)9(12)14/h3-4H,1-2H3.
What are the key properties of 6-bromo-4-fluoro-1,3-dimethylbenzimidazol-2-one?
6-bromo-4-fluoro-1,3-dimethylbenzimidazol-2-one has a molecular weight of 259.08 g/mol, XLogP of 1.78, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-fluoro-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 118647445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).