(E)-5-phenylpent-2-en-4-ynenitrile

C11H7N — CID 102085204

IUPAC(E)-5-phenylpent-2-en-4-ynenitrile
SMILESN#C/C=C/C#Cc1ccccc1
InChIInChI=1S/C11H7N/c12-10-6-2-5-9-11-7-3-1-4-8-11/h1-4,6-8H/b6-2+
InChIKeyITLYTBNRXJVKLJ-QHHAFSJGSA-N
MW153.18 g/mol
LogP2.12
Rot. Bonds

About (E)-5-phenylpent-2-en-4-ynenitrile

(E)-5-phenylpent-2-en-4-ynenitrile (PubChem CID 102085204) has the molecular formula C11H7N and a molecular weight of 153.18 g/mol. Its IUPAC name is (E)-5-phenylpent-2-en-4-ynenitrile.

Molecular Properties

Compound Name(E)-5-phenylpent-2-en-4-ynenitrile
PubChem CID102085204
Molecular FormulaC11H7N
Molecular Weight153.18 g/mol
Exact Mass153.06
IUPAC Name(E)-5-phenylpent-2-en-4-ynenitrile
SMILESN#C/C=C/C#Cc1ccccc1
InChIInChI=1S/C11H7N/c12-10-6-2-5-9-11-7-3-1-4-8-11/h1-4,6-8H/b6-2+
InChIKeyITLYTBNRXJVKLJ-QHHAFSJGSA-N
XLogP2.12
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-5-phenylpent-2-en-4-ynenitrile?
The IUPAC name of (E)-5-phenylpent-2-en-4-ynenitrile (CID 102085204) is (E)-5-phenylpent-2-en-4-ynenitrile.
What is the SMILES notation for (E)-5-phenylpent-2-en-4-ynenitrile?
The canonical SMILES for (E)-5-phenylpent-2-en-4-ynenitrile is N#C/C=C/C#Cc1ccccc1.
What is the InChIKey of (E)-5-phenylpent-2-en-4-ynenitrile?
The InChIKey is ITLYTBNRXJVKLJ-QHHAFSJGSA-N. The full InChI is InChI=1S/C11H7N/c12-10-6-2-5-9-11-7-3-1-4-8-11/h1-4,6-8H/b6-2+.
What are the key properties of (E)-5-phenylpent-2-en-4-ynenitrile?
(E)-5-phenylpent-2-en-4-ynenitrile has a molecular weight of 153.18 g/mol, XLogP of 2.12, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-phenylpent-2-en-4-ynenitrile is sourced from PubChem (CID 102085204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).