(E)-6-phenylhex-4-enenitrile

C12H13N — CID 14381063

IUPAC(E)-6-phenylhex-4-enenitrile
SMILESN#CCC/C=C/Cc1ccccc1
InChIInChI=1S/C12H13N/c13-11-7-2-1-4-8-12-9-5-3-6-10-12/h1,3-6,9-10H,2,7-8H2/b4-1+
InChIKeyICAOJHUTEOXUQM-DAFODLJHSA-N
MW171.24 g/mol
LogP3.09
Rot. Bonds4

About (E)-6-phenylhex-4-enenitrile

(E)-6-phenylhex-4-enenitrile (PubChem CID 14381063) has the molecular formula C12H13N and a molecular weight of 171.24 g/mol. Its IUPAC name is (E)-6-phenylhex-4-enenitrile.

Molecular Properties

Compound Name(E)-6-phenylhex-4-enenitrile
PubChem CID14381063
Molecular FormulaC12H13N
Molecular Weight171.24 g/mol
Exact Mass171.10
IUPAC Name(E)-6-phenylhex-4-enenitrile
SMILESN#CCC/C=C/Cc1ccccc1
InChIInChI=1S/C12H13N/c13-11-7-2-1-4-8-12-9-5-3-6-10-12/h1,3-6,9-10H,2,7-8H2/b4-1+
InChIKeyICAOJHUTEOXUQM-DAFODLJHSA-N
XLogP3.09
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-5-phenylpent-3-enenitrile
CID 102025898
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CID 79603176
2-methyl-2-[(E)-4-phenylbut-2-enyl]propanedinitrile
CID 14925254
[(E)-oct-2-enyl]benzene
CID 13383320
4-phenylbut-2-ene-1-thiol
CID 54126363
6-phenylhexa-2,4-dienylbenzene;titanium
CID 161467723
4-(4-phenylbut-2-enyl)phenol
CID 66608492
3-phenylprop-1-enylbenzene;tetrahydrofluoride
CID 174822249
4-[(E)-4-phenylbut-2-enyl]phenol
CID 66608491
O-[(E)-4-phenylbut-2-enyl]hydroxylamine
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4,4,4-trifluorobut-2-enylbenzene
CID 12591112

Frequently Asked Questions

What is the IUPAC name of (E)-6-phenylhex-4-enenitrile?
The IUPAC name of (E)-6-phenylhex-4-enenitrile (CID 14381063) is (E)-6-phenylhex-4-enenitrile.
What is the SMILES notation for (E)-6-phenylhex-4-enenitrile?
The canonical SMILES for (E)-6-phenylhex-4-enenitrile is N#CCC/C=C/Cc1ccccc1.
What is the InChIKey of (E)-6-phenylhex-4-enenitrile?
The InChIKey is ICAOJHUTEOXUQM-DAFODLJHSA-N. The full InChI is InChI=1S/C12H13N/c13-11-7-2-1-4-8-12-9-5-3-6-10-12/h1,3-6,9-10H,2,7-8H2/b4-1+.
What are the key properties of (E)-6-phenylhex-4-enenitrile?
(E)-6-phenylhex-4-enenitrile has a molecular weight of 171.24 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-phenylhex-4-enenitrile is sourced from PubChem (CID 14381063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).