(E)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-phenylbut-2-enenitrile

C17H13N3O — CID 135470711

IUPAC(E)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-phenylbut-2-enenitrile
SMILESN#C/C(=C(\O)Cc1ccccc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C17H13N3O/c18-11-13(16(21)10-12-6-2-1-3-7-12)17-19-14-8-4-5-9-15(14)20-17/h1-9,21H,10H2,(H,19,20)/b16-13+
InChIKeyPGVUSPKHZGDORP-DTQAZKPQSA-N
MW275.31 g/mol
LogP3.60
Rot. Bonds3

About (E)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-phenylbut-2-enenitrile

(E)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-phenylbut-2-enenitrile (PubChem CID 135470711) has the molecular formula C17H13N3O and a molecular weight of 275.31 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-phenylbut-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-phenylbut-2-enenitrile
PubChem CID135470711
Molecular FormulaC17H13N3O
Molecular Weight275.31 g/mol
Exact Mass275.11
IUPAC Name(E)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-phenylbut-2-enenitrile
SMILESN#C/C(=C(\O)Cc1ccccc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C17H13N3O/c18-11-13(16(21)10-12-6-2-1-3-7-12)17-19-14-8-4-5-9-15(14)20-17/h1-9,21H,10H2,(H,19,20)/b16-13+
InChIKeyPGVUSPKHZGDORP-DTQAZKPQSA-N
XLogP3.60
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

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CID 12132
2-Phenylbenzimidazole
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2-(alpha-Hydroxybenzyl)benzimidazole
CID 5792
2-(1H-benzimidazol-2-yl)aniline
CID 79869
2-(2-Methylphenyl)-1H-benzimidazole
CID 200946
3-(1H-1,3-benzodiazol-2-yl)aniline
CID 348695
2-(2'-Hydroxyphenyl)benzimidazole
CID 18075
Cra_1144
CID 1506
2-[(E)-2-phenylethenyl]-1H-benzimidazole
CID 5708003
2-(2-phenylethyl)-1H-benzimidazole
CID 291053

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-phenylbut-2-enenitrile?
The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-phenylbut-2-enenitrile (CID 135470711) is (E)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-phenylbut-2-enenitrile.
What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-phenylbut-2-enenitrile?
The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-phenylbut-2-enenitrile is N#C/C(=C(\O)Cc1ccccc1)c1nc2ccccc2[nH]1.
What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-phenylbut-2-enenitrile?
The InChIKey is PGVUSPKHZGDORP-DTQAZKPQSA-N. The full InChI is InChI=1S/C17H13N3O/c18-11-13(16(21)10-12-6-2-1-3-7-12)17-19-14-8-4-5-9-15(14)20-17/h1-9,21H,10H2,(H,19,20)/b16-13+.
What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-phenylbut-2-enenitrile?
(E)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-phenylbut-2-enenitrile has a molecular weight of 275.31 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-phenylbut-2-enenitrile is sourced from PubChem (CID 135470711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).