[3-(2-methylprop-2-enyl)-1H-benzimidazol-3-ium-2-yl]methanol

C12H15N2O+ — CID 4994688

IUPAC[3-(2-methylprop-2-enyl)-1H-benzimidazol-3-ium-2-yl]methanol
SMILESC=C(C)C[n+]1c(CO)[nH]c2ccccc21
InChIInChI=1S/C12H14N2O/c1-9(2)7-14-11-6-4-3-5-10(11)13-12(14)8-15/h3-6,15H,1,7-8H2,2H3/p+1
InChIKeyOEGXAHDWNBSUMQ-UHFFFAOYSA-O
MW203.26 g/mol
LogP1.52
Rot. Bonds3

About [3-(2-methylprop-2-enyl)-1H-benzimidazol-3-ium-2-yl]methanol

[3-(2-methylprop-2-enyl)-1H-benzimidazol-3-ium-2-yl]methanol (PubChem CID 4994688) has the molecular formula C12H15N2O+ and a molecular weight of 203.26 g/mol. Its IUPAC name is [3-(2-methylprop-2-enyl)-1H-benzimidazol-3-ium-2-yl]methanol.

Molecular Properties

Compound Name[3-(2-methylprop-2-enyl)-1H-benzimidazol-3-ium-2-yl]methanol
PubChem CID4994688
Molecular FormulaC12H15N2O+
Molecular Weight203.26 g/mol
Exact Mass203.12
IUPAC Name[3-(2-methylprop-2-enyl)-1H-benzimidazol-3-ium-2-yl]methanol
SMILESC=C(C)C[n+]1c(CO)[nH]c2ccccc21
InChIInChI=1S/C12H14N2O/c1-9(2)7-14-11-6-4-3-5-10(11)13-12(14)8-15/h3-6,15H,1,7-8H2,2H3/p+1
InChIKeyOEGXAHDWNBSUMQ-UHFFFAOYSA-O
XLogP1.52
TPSA39.90 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[3-(2-methylpropyl)-1H-benzimidazol-3-ium-2-yl]methanol
CID 4066513
[3-[(2-methylphenyl)methyl]-1H-benzimidazol-3-ium-2-yl]methanol
CID 4247359
[3-[(2-chloro-6-fluorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]methanol
CID 4747082
2-(2-benzyl-3H-benzimidazol-1-ium-1-yl)acetic acid
CID 3288666
2-ethyl-3-prop-2-enyl-1H-benzimidazol-3-ium
CID 3606366
2,3-dipropyl-1H-benzimidazol-3-ium
CID 4747060
3-(2-bromoprop-2-enyl)-2-(naphthalen-1-yloxymethyl)-1H-benzimidazol-3-ium
CID 4750630
3-(2-bromoprop-2-enyl)-2-ethylsulfanyl-1H-benzimidazol-3-ium
CID 4745068
2,3-bis(2-methoxyethyl)-1H-benzimidazol-3-ium
CID 141358533
2-ethyl-3-(2-methylpropyl)-1H-benzimidazol-3-ium
CID 4746489
2-benzyl-3-ethyl-1H-benzimidazol-3-ium
CID 5212217
2,3-dibutyl-1H-benzimidazol-3-ium
CID 2150343

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylprop-2-enyl)-1H-benzimidazol-3-ium-2-yl]methanol?
The IUPAC name of [3-(2-methylprop-2-enyl)-1H-benzimidazol-3-ium-2-yl]methanol (CID 4994688) is [3-(2-methylprop-2-enyl)-1H-benzimidazol-3-ium-2-yl]methanol.
What is the SMILES notation for [3-(2-methylprop-2-enyl)-1H-benzimidazol-3-ium-2-yl]methanol?
The canonical SMILES for [3-(2-methylprop-2-enyl)-1H-benzimidazol-3-ium-2-yl]methanol is C=C(C)C[n+]1c(CO)[nH]c2ccccc21.
What is the InChIKey of [3-(2-methylprop-2-enyl)-1H-benzimidazol-3-ium-2-yl]methanol?
The InChIKey is OEGXAHDWNBSUMQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H14N2O/c1-9(2)7-14-11-6-4-3-5-10(11)13-12(14)8-15/h3-6,15H,1,7-8H2,2H3/p+1.
What are the key properties of [3-(2-methylprop-2-enyl)-1H-benzimidazol-3-ium-2-yl]methanol?
[3-(2-methylprop-2-enyl)-1H-benzimidazol-3-ium-2-yl]methanol has a molecular weight of 203.26 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylprop-2-enyl)-1H-benzimidazol-3-ium-2-yl]methanol is sourced from PubChem (CID 4994688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).