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

C17H13N3O2 — CID 135412205

IUPAC(E)-2-(1H-benzimidazol-2-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)ccc1O
InChIInChI=1S/C17H13N3O2/c1-22-16-9-11(6-7-15(16)21)8-12(10-18)17-19-13-4-2-3-5-14(13)20-17/h2-9,21H,1H3,(H,19,20)/b12-8+
InChIKeyUWPWIJWFEGZWME-XYOKQWHBSA-N
MW291.31 g/mol
LogP3.34
Rot. Bonds3

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

(E)-2-(1H-benzimidazol-2-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile (PubChem CID 135412205) has the molecular formula C17H13N3O2 and a molecular weight of 291.31 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1H-benzimidazol-2-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
PubChem CID135412205
Molecular FormulaC17H13N3O2
Molecular Weight291.31 g/mol
Exact Mass291.10
IUPAC Name(E)-2-(1H-benzimidazol-2-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)ccc1O
InChIInChI=1S/C17H13N3O2/c1-22-16-9-11(6-7-15(16)21)8-12(10-18)17-19-13-4-2-3-5-14(13)20-17/h2-9,21H,1H3,(H,19,20)/b12-8+
InChIKeyUWPWIJWFEGZWME-XYOKQWHBSA-N
XLogP3.34
TPSA81.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile (CID 135412205) is (E)-2-(1H-benzimidazol-2-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile is COc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)ccc1O.
What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile?
The InChIKey is UWPWIJWFEGZWME-XYOKQWHBSA-N. The full InChI is InChI=1S/C17H13N3O2/c1-22-16-9-11(6-7-15(16)21)8-12(10-18)17-19-13-4-2-3-5-14(13)20-17/h2-9,21H,1H3,(H,19,20)/b12-8+.
What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile?
(E)-2-(1H-benzimidazol-2-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile has a molecular weight of 291.31 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1H-benzimidazol-2-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 135412205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).