2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-3H-benzimidazole-5-carbonitrile

C19H15N3O — CID 46992207

IUPAC2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-3H-benzimidazole-5-carbonitrile
SMILESCC(C)(O)C#Cc1ccc(-c2nc3ccc(C#N)cc3[nH]2)cc1
InChIInChI=1S/C19H15N3O/c1-19(2,23)10-9-13-3-6-15(7-4-13)18-21-16-8-5-14(12-20)11-17(16)22-18/h3-8,11,23H,1-2H3,(H,21,22)
InChIKeySXCNILVXHAYFBA-UHFFFAOYSA-N
MW301.35 g/mol
LogP3.22
Rot. Bonds1

About 2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-3H-benzimidazole-5-carbonitrile

2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-3H-benzimidazole-5-carbonitrile (PubChem CID 46992207) has the molecular formula C19H15N3O and a molecular weight of 301.35 g/mol. Its IUPAC name is 2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-3H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-3H-benzimidazole-5-carbonitrile
PubChem CID46992207
Molecular FormulaC19H15N3O
Molecular Weight301.35 g/mol
Exact Mass301.12
IUPAC Name2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-3H-benzimidazole-5-carbonitrile
SMILESCC(C)(O)C#Cc1ccc(-c2nc3ccc(C#N)cc3[nH]2)cc1
InChIInChI=1S/C19H15N3O/c1-19(2,23)10-9-13-3-6-15(7-4-13)18-21-16-8-5-14(12-20)11-17(16)22-18/h3-8,11,23H,1-2H3,(H,21,22)
InChIKeySXCNILVXHAYFBA-UHFFFAOYSA-N
XLogP3.22
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylphenyl)-3H-benzimidazole-5-carbonitrile
CID 10489821
4-(6-hydroxy-1H-benzimidazol-2-yl)benzonitrile
CID 81431797
2-(3-bromo-4-methylphenyl)-3H-benzimidazole-5-carbonitrile
CID 81488542
2-(4-phenoxyphenyl)-3H-benzimidazole-5-carbonitrile
CID 11209127
4-(6-amino-1H-benzimidazol-2-yl)benzonitrile
CID 19921448
4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]benzonitrile
CID 112730245
2-[2-(4-cyanophenyl)-3H-benzimidazol-5-yl]guanidine
CID 164627119
2-[6-(4-cyanophenyl)-2-pyridinyl]-3H-benzimidazole-5-carbonitrile
CID 69437638
4-(6-methylsulfonyl-1H-benzimidazol-2-yl)benzonitrile
CID 62069305
2-[6-(trifluoromethyl)pyridazin-4-yl]-3H-benzimidazole-5-carbonitrile
CID 135201677
2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-3H-quinazolin-4-one
CID 168550883
6-methyl-2-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole
CID 20689909

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-3H-benzimidazole-5-carbonitrile?
The IUPAC name of 2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-3H-benzimidazole-5-carbonitrile (CID 46992207) is 2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-3H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-3H-benzimidazole-5-carbonitrile?
The canonical SMILES for 2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-3H-benzimidazole-5-carbonitrile is CC(C)(O)C#Cc1ccc(-c2nc3ccc(C#N)cc3[nH]2)cc1.
What is the InChIKey of 2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-3H-benzimidazole-5-carbonitrile?
The InChIKey is SXCNILVXHAYFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O/c1-19(2,23)10-9-13-3-6-15(7-4-13)18-21-16-8-5-14(12-20)11-17(16)22-18/h3-8,11,23H,1-2H3,(H,21,22).
What are the key properties of 2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-3H-benzimidazole-5-carbonitrile?
2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-3H-benzimidazole-5-carbonitrile has a molecular weight of 301.35 g/mol, XLogP of 3.22, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 46992207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).