1-(benzimidazol-1-yl)-3-methylbut-3-en-2-ol

C12H14N2O — CID 105110467

IUPAC1-(benzimidazol-1-yl)-3-methylbut-3-en-2-ol
SMILESC=C(C)C(O)Cn1cnc2ccccc21
InChIInChI=1S/C12H14N2O/c1-9(2)12(15)7-14-8-13-10-5-3-4-6-11(10)14/h3-6,8,12,15H,1,7H2,2H3
InChIKeyKSHSMCCVPMOKAT-UHFFFAOYSA-N
MW202.26 g/mol
LogP1.97
Rot. Bonds3

About 1-(benzimidazol-1-yl)-3-methylbut-3-en-2-ol

1-(benzimidazol-1-yl)-3-methylbut-3-en-2-ol (PubChem CID 105110467) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 1-(benzimidazol-1-yl)-3-methylbut-3-en-2-ol.

Molecular Properties

Compound Name1-(benzimidazol-1-yl)-3-methylbut-3-en-2-ol
PubChem CID105110467
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name1-(benzimidazol-1-yl)-3-methylbut-3-en-2-ol
SMILESC=C(C)C(O)Cn1cnc2ccccc21
InChIInChI=1S/C12H14N2O/c1-9(2)12(15)7-14-8-13-10-5-3-4-6-11(10)14/h3-6,8,12,15H,1,7H2,2H3
InChIKeyKSHSMCCVPMOKAT-UHFFFAOYSA-N
XLogP1.97
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 22504258
1-(benzimidazol-1-yl)butan-2-ol
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CID 166448813
(2R)-3-(benzimidazol-1-yl)-2-methylpropanoic acid
CID 806595
3-(benzimidazol-1-yl)-2-methylpropanamide
CID 112688309
2-(benzimidazol-1-yl)-1-(3-ethylphenyl)ethanol
CID 105117176
1-(benzimidazol-1-yl)decan-2-ol
CID 105085738
2-(benzimidazol-1-yl)-1-cyclopentylethanol
CID 113449219
2-acetamido-3-(benzimidazol-1-yl)propanoic acid
CID 64583290
(2R)-1-(benzimidazol-1-yl)-3-(2-methylphenoxy)propan-2-ol
CID 819220
(2S)-1-(benzimidazol-1-yl)-3-(2-methoxyphenoxy)propan-2-ol
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2-(benzimidazol-1-yl)-1-cyclohexylethanol
CID 113449220

Frequently Asked Questions

What is the IUPAC name of 1-(benzimidazol-1-yl)-3-methylbut-3-en-2-ol?
The IUPAC name of 1-(benzimidazol-1-yl)-3-methylbut-3-en-2-ol (CID 105110467) is 1-(benzimidazol-1-yl)-3-methylbut-3-en-2-ol.
What is the SMILES notation for 1-(benzimidazol-1-yl)-3-methylbut-3-en-2-ol?
The canonical SMILES for 1-(benzimidazol-1-yl)-3-methylbut-3-en-2-ol is C=C(C)C(O)Cn1cnc2ccccc21.
What is the InChIKey of 1-(benzimidazol-1-yl)-3-methylbut-3-en-2-ol?
The InChIKey is KSHSMCCVPMOKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-9(2)12(15)7-14-8-13-10-5-3-4-6-11(10)14/h3-6,8,12,15H,1,7H2,2H3.
What are the key properties of 1-(benzimidazol-1-yl)-3-methylbut-3-en-2-ol?
1-(benzimidazol-1-yl)-3-methylbut-3-en-2-ol has a molecular weight of 202.26 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzimidazol-1-yl)-3-methylbut-3-en-2-ol is sourced from PubChem (CID 105110467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).