3-(4-iminobutan-2-yl)-1H-benzimidazol-2-one

C11H13N3O — CID 174436862

IUPAC3-(4-iminobutan-2-yl)-1H-benzimidazol-2-one
SMILES[H]/N=C/CC(C)n1c(=O)[nH]c2ccccc21
InChIInChI=1S/C11H13N3O/c1-8(6-7-12)14-10-5-3-2-4-9(10)13-11(14)15/h2-5,7-8,12H,6H2,1H3,(H,13,15)/b12-7+
InChIKeyCCJAXCWSISEGTL-KPKJPENVSA-N
MW203.25 g/mol
LogP1.93
Rot. Bonds3

About 3-(4-iminobutan-2-yl)-1H-benzimidazol-2-one

3-(4-iminobutan-2-yl)-1H-benzimidazol-2-one (PubChem CID 174436862) has the molecular formula C11H13N3O and a molecular weight of 203.25 g/mol. Its IUPAC name is 3-(4-iminobutan-2-yl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-(4-iminobutan-2-yl)-1H-benzimidazol-2-one
PubChem CID174436862
Molecular FormulaC11H13N3O
Molecular Weight203.25 g/mol
Exact Mass203.11
IUPAC Name3-(4-iminobutan-2-yl)-1H-benzimidazol-2-one
SMILES[H]/N=C/CC(C)n1c(=O)[nH]c2ccccc21
InChIInChI=1S/C11H13N3O/c1-8(6-7-12)14-10-5-3-2-4-9(10)13-11(14)15/h2-5,7-8,12H,6H2,1H3,(H,13,15)/b12-7+
InChIKeyCCJAXCWSISEGTL-KPKJPENVSA-N
XLogP1.93
TPSA61.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.25
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-(1-methoxypropan-2-yl)-1H-benzimidazol-2-one
CID 10442968
3-[4-[ethyl(methyl)amino]butan-2-yl]-1H-benzimidazol-2-one
CID 70938204
3-(2,2,4,4-tetramethylpentan-3-yl)-1H-benzimidazol-2-one
CID 20720849
3-[(2S,3S)-2-methoxypentan-3-yl]-1H-benzimidazol-2-one
CID 178002555
3-(2-amino-2-methylpentan-3-yl)-1H-benzimidazol-2-one
CID 154227421
3-(2-oxo-3H-benzimidazol-1-yl)hexanoic acid
CID 70277464
3-(2-aminopropyl)-1H-benzimidazol-2-one
CID 13174707
3-butan-2-yl-5-methyl-1H-benzimidazol-2-one
CID 163842228
3-[(E)-prop-1-enyl]-1H-benzimidazol-2-one
CID 45078185
3-(2-methylbutan-2-yl)-1H-benzimidazol-2-one
CID 129212514
(E)-5-methyl-N-(2-oxo-3-propan-2-yl-1H-benzimidazol-5-yl)hex-2-enamide
CID 170673600
1-(1-methylsulfonylpropan-2-yl)-2-oxo-3H-benzimidazole-5-carboxylic acid
CID 64643795

Frequently Asked Questions

What is the IUPAC name of 3-(4-iminobutan-2-yl)-1H-benzimidazol-2-one?
The IUPAC name of 3-(4-iminobutan-2-yl)-1H-benzimidazol-2-one (CID 174436862) is 3-(4-iminobutan-2-yl)-1H-benzimidazol-2-one.
What is the SMILES notation for 3-(4-iminobutan-2-yl)-1H-benzimidazol-2-one?
The canonical SMILES for 3-(4-iminobutan-2-yl)-1H-benzimidazol-2-one is [H]/N=C/CC(C)n1c(=O)[nH]c2ccccc21.
What is the InChIKey of 3-(4-iminobutan-2-yl)-1H-benzimidazol-2-one?
The InChIKey is CCJAXCWSISEGTL-KPKJPENVSA-N. The full InChI is InChI=1S/C11H13N3O/c1-8(6-7-12)14-10-5-3-2-4-9(10)13-11(14)15/h2-5,7-8,12H,6H2,1H3,(H,13,15)/b12-7+.
What are the key properties of 3-(4-iminobutan-2-yl)-1H-benzimidazol-2-one?
3-(4-iminobutan-2-yl)-1H-benzimidazol-2-one has a molecular weight of 203.25 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-iminobutan-2-yl)-1H-benzimidazol-2-one is sourced from PubChem (CID 174436862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).