1-hydroxy-6-methylbenzimidazole-2-carbonitrile

C9H7N3O — CID 14062537

IUPAC1-hydroxy-6-methylbenzimidazole-2-carbonitrile
SMILESCc1ccc2nc(C#N)n(O)c2c1
InChIInChI=1S/C9H7N3O/c1-6-2-3-7-8(4-6)12(13)9(5-10)11-7/h2-4,13H,1H3
InChIKeyWSHFXAHLLHDQIQ-UHFFFAOYSA-N
MW173.17 g/mol
LogP1.45
Rot. Bonds

About 1-hydroxy-6-methylbenzimidazole-2-carbonitrile

1-hydroxy-6-methylbenzimidazole-2-carbonitrile (PubChem CID 14062537) has the molecular formula C9H7N3O and a molecular weight of 173.17 g/mol. Its IUPAC name is 1-hydroxy-6-methylbenzimidazole-2-carbonitrile.

Molecular Properties

Compound Name1-hydroxy-6-methylbenzimidazole-2-carbonitrile
PubChem CID14062537
Molecular FormulaC9H7N3O
Molecular Weight173.17 g/mol
Exact Mass173.06
IUPAC Name1-hydroxy-6-methylbenzimidazole-2-carbonitrile
SMILESCc1ccc2nc(C#N)n(O)c2c1
InChIInChI=1S/C9H7N3O/c1-6-2-3-7-8(4-6)12(13)9(5-10)11-7/h2-4,13H,1H3
InChIKeyWSHFXAHLLHDQIQ-UHFFFAOYSA-N
XLogP1.45
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxy-2,6-dimethylbenzimidazole
CID 45077894
1-hydroxy-6-methylindol-2-ol
CID 123754216
1-(4-methyl-2-pyridinyl)benzimidazole-2-carbonitrile
CID 15363635
3-(1,6-dimethylbenzimidazol-2-yl)propanenitrile
CID 166647798
1-hydroxy-2-(4-methylphenyl)-6-nitrobenzimidazole
CID 59754379
N-[4-(1-hydroxy-6-methylbenzimidazol-2-yl)phenyl]-4-methylbenzamide
CID 91378305
[6-methyl-1-(2-methylpropyl)benzimidazol-2-yl]methanol
CID 165416489
1-(1,6-dimethylbenzimidazol-2-yl)ethanone
CID 83857929
2,3-dimethylbenzimidazol-5-ol;1,2,6-trimethylbenzimidazole
CID 159180645
2-hydroxy-5-methylindazole
CID 142403610
3-hydroxy-2-(4-methylphenyl)-N-phosphanylbenzimidazol-5-amine
CID 143260939
2-(2,6-dimethylbenzimidazol-1-yl)acetic acid
CID 84777822

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-6-methylbenzimidazole-2-carbonitrile?
The IUPAC name of 1-hydroxy-6-methylbenzimidazole-2-carbonitrile (CID 14062537) is 1-hydroxy-6-methylbenzimidazole-2-carbonitrile.
What is the SMILES notation for 1-hydroxy-6-methylbenzimidazole-2-carbonitrile?
The canonical SMILES for 1-hydroxy-6-methylbenzimidazole-2-carbonitrile is Cc1ccc2nc(C#N)n(O)c2c1.
What is the InChIKey of 1-hydroxy-6-methylbenzimidazole-2-carbonitrile?
The InChIKey is WSHFXAHLLHDQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O/c1-6-2-3-7-8(4-6)12(13)9(5-10)11-7/h2-4,13H,1H3.
What are the key properties of 1-hydroxy-6-methylbenzimidazole-2-carbonitrile?
1-hydroxy-6-methylbenzimidazole-2-carbonitrile has a molecular weight of 173.17 g/mol, XLogP of 1.45, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-6-methylbenzimidazole-2-carbonitrile is sourced from PubChem (CID 14062537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).