2-[(E)-6-pyrazin-2-ylhex-3-en-1,5-diynyl]benzonitrile

C17H9N3 — CID 87989150

IUPAC2-[(E)-6-pyrazin-2-ylhex-3-en-1,5-diynyl]benzonitrile
SMILESN#Cc1ccccc1C#C/C=C/C#Cc1cnccn1
InChIInChI=1S/C17H9N3/c18-13-16-9-6-5-8-15(16)7-3-1-2-4-10-17-14-19-11-12-20-17/h1-2,5-6,8-9,11-12,14H/b2-1+
InChIKeyQKPFOYDOODMTLQ-OWOJBTEDSA-N
MW255.28 g/mol
LogP2.31
Rot. Bonds

About 2-[(E)-6-pyrazin-2-ylhex-3-en-1,5-diynyl]benzonitrile

2-[(E)-6-pyrazin-2-ylhex-3-en-1,5-diynyl]benzonitrile (PubChem CID 87989150) has the molecular formula C17H9N3 and a molecular weight of 255.28 g/mol. Its IUPAC name is 2-[(E)-6-pyrazin-2-ylhex-3-en-1,5-diynyl]benzonitrile.

Molecular Properties

Compound Name2-[(E)-6-pyrazin-2-ylhex-3-en-1,5-diynyl]benzonitrile
PubChem CID87989150
Molecular FormulaC17H9N3
Molecular Weight255.28 g/mol
Exact Mass255.08
IUPAC Name2-[(E)-6-pyrazin-2-ylhex-3-en-1,5-diynyl]benzonitrile
SMILESN#Cc1ccccc1C#C/C=C/C#Cc1cnccn1
InChIInChI=1S/C17H9N3/c18-13-16-9-6-5-8-15(16)7-3-1-2-4-10-17-14-19-11-12-20-17/h1-2,5-6,8-9,11-12,14H/b2-1+
InChIKeyQKPFOYDOODMTLQ-OWOJBTEDSA-N
XLogP2.31
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-6-pyrazin-2-ylhex-3-en-1,5-diynyl]benzonitrile?
The IUPAC name of 2-[(E)-6-pyrazin-2-ylhex-3-en-1,5-diynyl]benzonitrile (CID 87989150) is 2-[(E)-6-pyrazin-2-ylhex-3-en-1,5-diynyl]benzonitrile.
What is the SMILES notation for 2-[(E)-6-pyrazin-2-ylhex-3-en-1,5-diynyl]benzonitrile?
The canonical SMILES for 2-[(E)-6-pyrazin-2-ylhex-3-en-1,5-diynyl]benzonitrile is N#Cc1ccccc1C#C/C=C/C#Cc1cnccn1.
What is the InChIKey of 2-[(E)-6-pyrazin-2-ylhex-3-en-1,5-diynyl]benzonitrile?
The InChIKey is QKPFOYDOODMTLQ-OWOJBTEDSA-N. The full InChI is InChI=1S/C17H9N3/c18-13-16-9-6-5-8-15(16)7-3-1-2-4-10-17-14-19-11-12-20-17/h1-2,5-6,8-9,11-12,14H/b2-1+.
What are the key properties of 2-[(E)-6-pyrazin-2-ylhex-3-en-1,5-diynyl]benzonitrile?
2-[(E)-6-pyrazin-2-ylhex-3-en-1,5-diynyl]benzonitrile has a molecular weight of 255.28 g/mol, XLogP of 2.31, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-6-pyrazin-2-ylhex-3-en-1,5-diynyl]benzonitrile is sourced from PubChem (CID 87989150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).