(E)-2-phenylhex-2-enenitrile

C12H13N — CID 20831761

IUPAC(E)-2-phenylhex-2-enenitrile
SMILESCCC/C=C(/C#N)c1ccccc1
InChIInChI=1S/C12H13N/c1-2-3-7-12(10-13)11-8-5-4-6-9-11/h4-9H,2-3H2,1H3/b12-7-
InChIKeyUYBGOPSMJQAVEH-GHXNOFRVSA-N
MW171.24 g/mol
LogP3.39
Rot. Bonds3

About (E)-2-phenylhex-2-enenitrile

(E)-2-phenylhex-2-enenitrile (PubChem CID 20831761) has the molecular formula C12H13N and a molecular weight of 171.24 g/mol. Its IUPAC name is (E)-2-phenylhex-2-enenitrile.

Molecular Properties

Compound Name(E)-2-phenylhex-2-enenitrile
PubChem CID20831761
Molecular FormulaC12H13N
Molecular Weight171.24 g/mol
Exact Mass171.10
IUPAC Name(E)-2-phenylhex-2-enenitrile
SMILESCCC/C=C(/C#N)c1ccccc1
InChIInChI=1S/C12H13N/c1-2-3-7-12(10-13)11-8-5-4-6-9-11/h4-9H,2-3H2,1H3/b12-7-
InChIKeyUYBGOPSMJQAVEH-GHXNOFRVSA-N
XLogP3.39
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-phenylhex-2-enenitrile?
The IUPAC name of (E)-2-phenylhex-2-enenitrile (CID 20831761) is (E)-2-phenylhex-2-enenitrile.
What is the SMILES notation for (E)-2-phenylhex-2-enenitrile?
The canonical SMILES for (E)-2-phenylhex-2-enenitrile is CCC/C=C(/C#N)c1ccccc1.
What is the InChIKey of (E)-2-phenylhex-2-enenitrile?
The InChIKey is UYBGOPSMJQAVEH-GHXNOFRVSA-N. The full InChI is InChI=1S/C12H13N/c1-2-3-7-12(10-13)11-8-5-4-6-9-11/h4-9H,2-3H2,1H3/b12-7-.
What are the key properties of (E)-2-phenylhex-2-enenitrile?
(E)-2-phenylhex-2-enenitrile has a molecular weight of 171.24 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-phenylhex-2-enenitrile is sourced from PubChem (CID 20831761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).