2-[7-(dimethylamino)hepta-2,4,6-trienylidene]propanedinitrile

C12H13N3 — CID 71363374

IUPAC2-[7-(dimethylamino)hepta-2,4,6-trienylidene]propanedinitrile
SMILESCN(C)C=CC=CC=CC=C(C#N)C#N
InChIInChI=1S/C12H13N3/c1-15(2)9-7-5-3-4-6-8-12(10-13)11-14/h3-9H,1-2H3
InChIKeyGIPQUGBQJNMVDV-UHFFFAOYSA-N
MW199.26 g/mol
LogP2.15
Rot. Bonds4

About 2-[7-(dimethylamino)hepta-2,4,6-trienylidene]propanedinitrile

2-[7-(dimethylamino)hepta-2,4,6-trienylidene]propanedinitrile (PubChem CID 71363374) has the molecular formula C12H13N3 and a molecular weight of 199.26 g/mol. Its IUPAC name is 2-[7-(dimethylamino)hepta-2,4,6-trienylidene]propanedinitrile.

Molecular Properties

Compound Name2-[7-(dimethylamino)hepta-2,4,6-trienylidene]propanedinitrile
PubChem CID71363374
Molecular FormulaC12H13N3
Molecular Weight199.26 g/mol
Exact Mass199.11
IUPAC Name2-[7-(dimethylamino)hepta-2,4,6-trienylidene]propanedinitrile
SMILESCN(C)C=CC=CC=CC=C(C#N)C#N
InChIInChI=1S/C12H13N3/c1-15(2)9-7-5-3-4-6-8-12(10-13)11-14/h3-9H,1-2H3
InChIKeyGIPQUGBQJNMVDV-UHFFFAOYSA-N
XLogP2.15
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.26
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[7-(dimethylamino)hepta-2,4,6-trienylidene]propanedinitrile 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-[7-(dimethylamino)hepta-2,4,6-trienylidene]propanedinitrile?
The IUPAC name of 2-[7-(dimethylamino)hepta-2,4,6-trienylidene]propanedinitrile (CID 71363374) is 2-[7-(dimethylamino)hepta-2,4,6-trienylidene]propanedinitrile.
What is the SMILES notation for 2-[7-(dimethylamino)hepta-2,4,6-trienylidene]propanedinitrile?
The canonical SMILES for 2-[7-(dimethylamino)hepta-2,4,6-trienylidene]propanedinitrile is CN(C)C=CC=CC=CC=C(C#N)C#N.
What is the InChIKey of 2-[7-(dimethylamino)hepta-2,4,6-trienylidene]propanedinitrile?
The InChIKey is GIPQUGBQJNMVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3/c1-15(2)9-7-5-3-4-6-8-12(10-13)11-14/h3-9H,1-2H3.
What are the key properties of 2-[7-(dimethylamino)hepta-2,4,6-trienylidene]propanedinitrile?
2-[7-(dimethylamino)hepta-2,4,6-trienylidene]propanedinitrile has a molecular weight of 199.26 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(dimethylamino)hepta-2,4,6-trienylidene]propanedinitrile is sourced from PubChem (CID 71363374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).