3-(3-methylbutyl)-1H-benzimidazol-2-one

C12H16N2O — CID 709667

IUPAC3-(3-methylbutyl)-1H-benzimidazol-2-one
SMILESCC(C)CCn1c(=O)[nH]c2ccccc21
InChIInChI=1S/C12H16N2O/c1-9(2)7-8-14-11-6-4-3-5-10(11)13-12(14)15/h3-6,9H,7-8H2,1-2H3,(H,13,15)
InChIKeyALKJFGJPEBAMNI-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.38
Rot. Bonds3

About 3-(3-methylbutyl)-1H-benzimidazol-2-one

3-(3-methylbutyl)-1H-benzimidazol-2-one (PubChem CID 709667) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 3-(3-methylbutyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-(3-methylbutyl)-1H-benzimidazol-2-one
PubChem CID709667
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name3-(3-methylbutyl)-1H-benzimidazol-2-one
SMILESCC(C)CCn1c(=O)[nH]c2ccccc21
InChIInChI=1S/C12H16N2O/c1-9(2)7-8-14-11-6-4-3-5-10(11)13-12(14)15/h3-6,9H,7-8H2,1-2H3,(H,13,15)
InChIKeyALKJFGJPEBAMNI-UHFFFAOYSA-N
XLogP2.38
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 ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutyl)-1H-benzimidazol-2-one?
The IUPAC name of 3-(3-methylbutyl)-1H-benzimidazol-2-one (CID 709667) is 3-(3-methylbutyl)-1H-benzimidazol-2-one.
What is the SMILES notation for 3-(3-methylbutyl)-1H-benzimidazol-2-one?
The canonical SMILES for 3-(3-methylbutyl)-1H-benzimidazol-2-one is CC(C)CCn1c(=O)[nH]c2ccccc21.
What is the InChIKey of 3-(3-methylbutyl)-1H-benzimidazol-2-one?
The InChIKey is ALKJFGJPEBAMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-9(2)7-8-14-11-6-4-3-5-10(11)13-12(14)15/h3-6,9H,7-8H2,1-2H3,(H,13,15).
What are the key properties of 3-(3-methylbutyl)-1H-benzimidazol-2-one?
3-(3-methylbutyl)-1H-benzimidazol-2-one has a molecular weight of 204.27 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 709667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).