(E)-2-(1H-benzimidazol-2-yl)-3-phenylprop-2-enenitrile

C16H11N3 — CID 5463326

IUPAC(E)-2-(1H-benzimidazol-2-yl)-3-phenylprop-2-enenitrile
SMILESN#C/C(=C\c1ccccc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H11N3/c17-11-13(10-12-6-2-1-3-7-12)16-18-14-8-4-5-9-15(14)19-16/h1-10H,(H,18,19)/b13-10+
InChIKeyYASZPDZHYPEICO-JLHYYAGUSA-N
MW245.28 g/mol
LogP3.63
Rot. Bonds2

About (E)-2-(1H-benzimidazol-2-yl)-3-phenylprop-2-enenitrile

(E)-2-(1H-benzimidazol-2-yl)-3-phenylprop-2-enenitrile (PubChem CID 5463326) has the molecular formula C16H11N3 and a molecular weight of 245.28 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-3-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1H-benzimidazol-2-yl)-3-phenylprop-2-enenitrile
PubChem CID5463326
Molecular FormulaC16H11N3
Molecular Weight245.28 g/mol
Exact Mass245.10
IUPAC Name(E)-2-(1H-benzimidazol-2-yl)-3-phenylprop-2-enenitrile
SMILESN#C/C(=C\c1ccccc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H11N3/c17-11-13(10-12-6-2-1-3-7-12)16-18-14-8-4-5-9-15(14)19-16/h1-10H,(H,18,19)/b13-10+
InChIKeyYASZPDZHYPEICO-JLHYYAGUSA-N
XLogP3.63
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-phenylprop-2-enenitrile?
The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-phenylprop-2-enenitrile (CID 5463326) is (E)-2-(1H-benzimidazol-2-yl)-3-phenylprop-2-enenitrile.
What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-3-phenylprop-2-enenitrile?
The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-3-phenylprop-2-enenitrile is N#C/C(=C\c1ccccc1)c1nc2ccccc2[nH]1.
What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-3-phenylprop-2-enenitrile?
The InChIKey is YASZPDZHYPEICO-JLHYYAGUSA-N. The full InChI is InChI=1S/C16H11N3/c17-11-13(10-12-6-2-1-3-7-12)16-18-14-8-4-5-9-15(14)19-16/h1-10H,(H,18,19)/b13-10+.
What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-3-phenylprop-2-enenitrile?
(E)-2-(1H-benzimidazol-2-yl)-3-phenylprop-2-enenitrile has a molecular weight of 245.28 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1H-benzimidazol-2-yl)-3-phenylprop-2-enenitrile is sourced from PubChem (CID 5463326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).