3-butan-2-yl-5-methyl-1H-benzimidazol-2-one

C12H16N2O — CID 163842228

IUPAC3-butan-2-yl-5-methyl-1H-benzimidazol-2-one
SMILESCCC(C)n1c(=O)[nH]c2ccc(C)cc21
InChIInChI=1S/C12H16N2O/c1-4-9(3)14-11-7-8(2)5-6-10(11)13-12(14)15/h5-7,9H,4H2,1-3H3,(H,13,15)
InChIKeyOMZPCQJOYHBTQV-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.61
Rot. Bonds2

About 3-butan-2-yl-5-methyl-1H-benzimidazol-2-one

3-butan-2-yl-5-methyl-1H-benzimidazol-2-one (PubChem CID 163842228) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 3-butan-2-yl-5-methyl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-butan-2-yl-5-methyl-1H-benzimidazol-2-one
PubChem CID163842228
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name3-butan-2-yl-5-methyl-1H-benzimidazol-2-one
SMILESCCC(C)n1c(=O)[nH]c2ccc(C)cc21
InChIInChI=1S/C12H16N2O/c1-4-9(3)14-11-7-8(2)5-6-10(11)13-12(14)15/h5-7,9H,4H2,1-3H3,(H,13,15)
InChIKeyOMZPCQJOYHBTQV-UHFFFAOYSA-N
XLogP2.61
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-5-methyl-1H-benzimidazol-2-one?
The IUPAC name of 3-butan-2-yl-5-methyl-1H-benzimidazol-2-one (CID 163842228) is 3-butan-2-yl-5-methyl-1H-benzimidazol-2-one.
What is the SMILES notation for 3-butan-2-yl-5-methyl-1H-benzimidazol-2-one?
The canonical SMILES for 3-butan-2-yl-5-methyl-1H-benzimidazol-2-one is CCC(C)n1c(=O)[nH]c2ccc(C)cc21.
What is the InChIKey of 3-butan-2-yl-5-methyl-1H-benzimidazol-2-one?
The InChIKey is OMZPCQJOYHBTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-4-9(3)14-11-7-8(2)5-6-10(11)13-12(14)15/h5-7,9H,4H2,1-3H3,(H,13,15).
What are the key properties of 3-butan-2-yl-5-methyl-1H-benzimidazol-2-one?
3-butan-2-yl-5-methyl-1H-benzimidazol-2-one has a molecular weight of 204.27 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-5-methyl-1H-benzimidazol-2-one is sourced from PubChem (CID 163842228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).