2,6-bis(prop-2-enyl)benzonitrile

C13H13N — CID 67300787

IUPAC2,6-bis(prop-2-enyl)benzonitrile
SMILESC=CCc1cccc(CC=C)c1C#N
InChIInChI=1S/C13H13N/c1-3-6-11-8-5-9-12(7-4-2)13(11)10-14/h3-5,8-9H,1-2,6-7H2
InChIKeyDNNYCOLWGXLCEG-UHFFFAOYSA-N
MW183.25 g/mol
LogP3.02
Rot. Bonds4

About 2,6-bis(prop-2-enyl)benzonitrile

2,6-bis(prop-2-enyl)benzonitrile (PubChem CID 67300787) has the molecular formula C13H13N and a molecular weight of 183.25 g/mol. Its IUPAC name is 2,6-bis(prop-2-enyl)benzonitrile.

Molecular Properties

Compound Name2,6-bis(prop-2-enyl)benzonitrile
PubChem CID67300787
Molecular FormulaC13H13N
Molecular Weight183.25 g/mol
Exact Mass183.10
IUPAC Name2,6-bis(prop-2-enyl)benzonitrile
SMILESC=CCc1cccc(CC=C)c1C#N
InChIInChI=1S/C13H13N/c1-3-6-11-8-5-9-12(7-4-2)13(11)10-14/h3-5,8-9H,1-2,6-7H2
InChIKeyDNNYCOLWGXLCEG-UHFFFAOYSA-N
XLogP3.02
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(prop-2-enyl)benzonitrile?
The IUPAC name of 2,6-bis(prop-2-enyl)benzonitrile (CID 67300787) is 2,6-bis(prop-2-enyl)benzonitrile.
What is the SMILES notation for 2,6-bis(prop-2-enyl)benzonitrile?
The canonical SMILES for 2,6-bis(prop-2-enyl)benzonitrile is C=CCc1cccc(CC=C)c1C#N.
What is the InChIKey of 2,6-bis(prop-2-enyl)benzonitrile?
The InChIKey is DNNYCOLWGXLCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N/c1-3-6-11-8-5-9-12(7-4-2)13(11)10-14/h3-5,8-9H,1-2,6-7H2.
What are the key properties of 2,6-bis(prop-2-enyl)benzonitrile?
2,6-bis(prop-2-enyl)benzonitrile has a molecular weight of 183.25 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(prop-2-enyl)benzonitrile is sourced from PubChem (CID 67300787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).