4-[(E)-5-cyanopent-1-enyl]benzonitrile

C13H12N2 — CID 162402483

IUPAC4-[(E)-5-cyanopent-1-enyl]benzonitrile
SMILESN#CCCC/C=C/c1ccc(C#N)cc1
InChIInChI=1S/C13H12N2/c14-10-4-2-1-3-5-12-6-8-13(11-15)9-7-12/h3,5-9H,1-2,4H2/b5-3+
InChIKeyRWQCRMWQWSAGLM-HWKANZROSA-N
MW196.25 g/mol
LogP3.27
Rot. Bonds4

About 4-[(E)-5-cyanopent-1-enyl]benzonitrile

4-[(E)-5-cyanopent-1-enyl]benzonitrile (PubChem CID 162402483) has the molecular formula C13H12N2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 4-[(E)-5-cyanopent-1-enyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-5-cyanopent-1-enyl]benzonitrile
PubChem CID162402483
Molecular FormulaC13H12N2
Molecular Weight196.25 g/mol
Exact Mass196.10
IUPAC Name4-[(E)-5-cyanopent-1-enyl]benzonitrile
SMILESN#CCCC/C=C/c1ccc(C#N)cc1
InChIInChI=1S/C13H12N2/c14-10-4-2-1-3-5-12-6-8-13(11-15)9-7-12/h3,5-9H,1-2,4H2/b5-3+
InChIKeyRWQCRMWQWSAGLM-HWKANZROSA-N
XLogP3.27
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(Z)-oct-1-enyl]benzonitrile
CID 10632395
4-[(E)-pent-1-enyl]benzonitrile
CID 15363946
6-(4-cyanophenyl)hex-5-enoic acid
CID 54023642
(E)-8-(4-cyanophenyl)oct-7-enoic acid
CID 70068307
8-(4-cyanophenyl)oct-7-enoyl chloride
CID 173252010
4-[(Z)-2-(4-cyanophenyl)ethenyl]benzonitrile
CID 10857270
S-[4-(4-cyanophenyl)but-3-enyl] ethanethioate
CID 170479815
5-(4-methylphenyl)pent-4-enenitrile
CID 174636399
(E)-5-(4-hydroxyphenyl)pent-4-enenitrile
CID 131246029
4-(4-hydroxyiminobut-1-enyl)benzonitrile
CID 174511420
4-[(E)-3-cyclopropylprop-1-enyl]benzonitrile
CID 150509370
4-(3-cyanopropyl)benzonitrile
CID 83927462

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-5-cyanopent-1-enyl]benzonitrile?
The IUPAC name of 4-[(E)-5-cyanopent-1-enyl]benzonitrile (CID 162402483) is 4-[(E)-5-cyanopent-1-enyl]benzonitrile.
What is the SMILES notation for 4-[(E)-5-cyanopent-1-enyl]benzonitrile?
The canonical SMILES for 4-[(E)-5-cyanopent-1-enyl]benzonitrile is N#CCCC/C=C/c1ccc(C#N)cc1.
What is the InChIKey of 4-[(E)-5-cyanopent-1-enyl]benzonitrile?
The InChIKey is RWQCRMWQWSAGLM-HWKANZROSA-N. The full InChI is InChI=1S/C13H12N2/c14-10-4-2-1-3-5-12-6-8-13(11-15)9-7-12/h3,5-9H,1-2,4H2/b5-3+.
What are the key properties of 4-[(E)-5-cyanopent-1-enyl]benzonitrile?
4-[(E)-5-cyanopent-1-enyl]benzonitrile has a molecular weight of 196.25 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-5-cyanopent-1-enyl]benzonitrile is sourced from PubChem (CID 162402483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).