3-butyl-6-methyl-1H-benzimidazol-2-one

C12H16N2O — CID 139627859

IUPAC3-butyl-6-methyl-1H-benzimidazol-2-one
SMILESCCCCn1c(=O)[nH]c2cc(C)ccc21
InChIInChI=1S/C12H16N2O/c1-3-4-7-14-11-6-5-9(2)8-10(11)13-12(14)15/h5-6,8H,3-4,7H2,1-2H3,(H,13,15)
InChIKeyNPVZHOYUDUXSIS-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.44
Rot. Bonds3

About 3-butyl-6-methyl-1H-benzimidazol-2-one

3-butyl-6-methyl-1H-benzimidazol-2-one (PubChem CID 139627859) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 3-butyl-6-methyl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-butyl-6-methyl-1H-benzimidazol-2-one
PubChem CID139627859
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name3-butyl-6-methyl-1H-benzimidazol-2-one
SMILESCCCCn1c(=O)[nH]c2cc(C)ccc21
InChIInChI=1S/C12H16N2O/c1-3-4-7-14-11-6-5-9(2)8-10(11)13-12(14)15/h5-6,8H,3-4,7H2,1-2H3,(H,13,15)
InChIKeyNPVZHOYUDUXSIS-UHFFFAOYSA-N
XLogP2.44
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-6-methyl-1H-benzimidazol-2-one?
The IUPAC name of 3-butyl-6-methyl-1H-benzimidazol-2-one (CID 139627859) is 3-butyl-6-methyl-1H-benzimidazol-2-one.
What is the SMILES notation for 3-butyl-6-methyl-1H-benzimidazol-2-one?
The canonical SMILES for 3-butyl-6-methyl-1H-benzimidazol-2-one is CCCCn1c(=O)[nH]c2cc(C)ccc21.
What is the InChIKey of 3-butyl-6-methyl-1H-benzimidazol-2-one?
The InChIKey is NPVZHOYUDUXSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-3-4-7-14-11-6-5-9(2)8-10(11)13-12(14)15/h5-6,8H,3-4,7H2,1-2H3,(H,13,15).
What are the key properties of 3-butyl-6-methyl-1H-benzimidazol-2-one?
3-butyl-6-methyl-1H-benzimidazol-2-one has a molecular weight of 204.27 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-6-methyl-1H-benzimidazol-2-one is sourced from PubChem (CID 139627859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).