4-bromo-3-(2-methylpropyl)-1H-benzimidazol-2-one

C11H13BrN2O — CID 117209124

IUPAC4-bromo-3-(2-methylpropyl)-1H-benzimidazol-2-one
SMILESCC(C)Cn1c(=O)[nH]c2cccc(Br)c21
InChIInChI=1S/C11H13BrN2O/c1-7(2)6-14-10-8(12)4-3-5-9(10)13-11(14)15/h3-5,7H,6H2,1-2H3,(H,13,15)
InChIKeyZFZVKIIJXJUFRP-UHFFFAOYSA-N
MW269.14 g/mol
LogP2.75
Rot. Bonds2

About 4-bromo-3-(2-methylpropyl)-1H-benzimidazol-2-one

4-bromo-3-(2-methylpropyl)-1H-benzimidazol-2-one (PubChem CID 117209124) has the molecular formula C11H13BrN2O and a molecular weight of 269.14 g/mol. Its IUPAC name is 4-bromo-3-(2-methylpropyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name4-bromo-3-(2-methylpropyl)-1H-benzimidazol-2-one
PubChem CID117209124
Molecular FormulaC11H13BrN2O
Molecular Weight269.14 g/mol
Exact Mass268.02
IUPAC Name4-bromo-3-(2-methylpropyl)-1H-benzimidazol-2-one
SMILESCC(C)Cn1c(=O)[nH]c2cccc(Br)c21
InChIInChI=1S/C11H13BrN2O/c1-7(2)6-14-10-8(12)4-3-5-9(10)13-11(14)15/h3-5,7H,6H2,1-2H3,(H,13,15)
InChIKeyZFZVKIIJXJUFRP-UHFFFAOYSA-N
XLogP2.75
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(2-methylpropyl)-1H-benzimidazol-2-one?
The IUPAC name of 4-bromo-3-(2-methylpropyl)-1H-benzimidazol-2-one (CID 117209124) is 4-bromo-3-(2-methylpropyl)-1H-benzimidazol-2-one.
What is the SMILES notation for 4-bromo-3-(2-methylpropyl)-1H-benzimidazol-2-one?
The canonical SMILES for 4-bromo-3-(2-methylpropyl)-1H-benzimidazol-2-one is CC(C)Cn1c(=O)[nH]c2cccc(Br)c21.
What is the InChIKey of 4-bromo-3-(2-methylpropyl)-1H-benzimidazol-2-one?
The InChIKey is ZFZVKIIJXJUFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O/c1-7(2)6-14-10-8(12)4-3-5-9(10)13-11(14)15/h3-5,7H,6H2,1-2H3,(H,13,15).
What are the key properties of 4-bromo-3-(2-methylpropyl)-1H-benzimidazol-2-one?
4-bromo-3-(2-methylpropyl)-1H-benzimidazol-2-one has a molecular weight of 269.14 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(2-methylpropyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 117209124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).