2-phenylprop-1-ene-1,1,3-tricarbonitrile

C12H7N3 — CID 4621440

IUPAC2-phenylprop-1-ene-1,1,3-tricarbonitrile
SMILESN#CCC(=C(C#N)C#N)c1ccccc1
InChIInChI=1S/C12H7N3/c13-7-6-12(11(8-14)9-15)10-4-2-1-3-5-10/h1-5H,6H2
InChIKeyOKGPOSFUSLYERN-UHFFFAOYSA-N
MW193.21 g/mol
LogP2.40
Rot. Bonds2

About 2-phenylprop-1-ene-1,1,3-tricarbonitrile

2-phenylprop-1-ene-1,1,3-tricarbonitrile (PubChem CID 4621440) has the molecular formula C12H7N3 and a molecular weight of 193.21 g/mol. Its IUPAC name is 2-phenylprop-1-ene-1,1,3-tricarbonitrile.

Molecular Properties

Compound Name2-phenylprop-1-ene-1,1,3-tricarbonitrile
PubChem CID4621440
Molecular FormulaC12H7N3
Molecular Weight193.21 g/mol
Exact Mass193.06
IUPAC Name2-phenylprop-1-ene-1,1,3-tricarbonitrile
SMILESN#CCC(=C(C#N)C#N)c1ccccc1
InChIInChI=1S/C12H7N3/c13-7-6-12(11(8-14)9-15)10-4-2-1-3-5-10/h1-5H,6H2
InChIKeyOKGPOSFUSLYERN-UHFFFAOYSA-N
XLogP2.40
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-phenylprop-1-ene-1,1,3-tricarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-phenylprop-1-ene-1,1,3-tricarbonitrile?
The IUPAC name of 2-phenylprop-1-ene-1,1,3-tricarbonitrile (CID 4621440) is 2-phenylprop-1-ene-1,1,3-tricarbonitrile.
What is the SMILES notation for 2-phenylprop-1-ene-1,1,3-tricarbonitrile?
The canonical SMILES for 2-phenylprop-1-ene-1,1,3-tricarbonitrile is N#CCC(=C(C#N)C#N)c1ccccc1.
What is the InChIKey of 2-phenylprop-1-ene-1,1,3-tricarbonitrile?
The InChIKey is OKGPOSFUSLYERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3/c13-7-6-12(11(8-14)9-15)10-4-2-1-3-5-10/h1-5H,6H2.
What are the key properties of 2-phenylprop-1-ene-1,1,3-tricarbonitrile?
2-phenylprop-1-ene-1,1,3-tricarbonitrile has a molecular weight of 193.21 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylprop-1-ene-1,1,3-tricarbonitrile is sourced from PubChem (CID 4621440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).