3,3-dimethylbut-1-ene-1,1,2-tricarbonitrile

C9H9N3 — CID 577017

IUPAC3,3-dimethylbut-1-ene-1,1,2-tricarbonitrile
SMILESCC(C)(C)C(C#N)=C(C#N)C#N
InChIInChI=1S/C9H9N3/c1-9(2,3)8(6-12)7(4-10)5-11/h1-3H3
InChIKeyHLLPSAQSLQEWFP-UHFFFAOYSA-N
MW159.19 g/mol
LogP1.90
Rot. Bonds

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

3,3-dimethylbut-1-ene-1,1,2-tricarbonitrile (PubChem CID 577017) has the molecular formula C9H9N3 and a molecular weight of 159.19 g/mol. Its IUPAC name is 3,3-dimethylbut-1-ene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name3,3-dimethylbut-1-ene-1,1,2-tricarbonitrile
PubChem CID577017
Molecular FormulaC9H9N3
Molecular Weight159.19 g/mol
Exact Mass159.08
IUPAC Name3,3-dimethylbut-1-ene-1,1,2-tricarbonitrile
SMILESCC(C)(C)C(C#N)=C(C#N)C#N
InChIInChI=1S/C9H9N3/c1-9(2,3)8(6-12)7(4-10)5-11/h1-3H3
InChIKeyHLLPSAQSLQEWFP-UHFFFAOYSA-N
XLogP1.90
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,3-dimethylbut-1-ene-1,1,2-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 3,3-dimethylbut-1-ene-1,1,2-tricarbonitrile?
The IUPAC name of 3,3-dimethylbut-1-ene-1,1,2-tricarbonitrile (CID 577017) is 3,3-dimethylbut-1-ene-1,1,2-tricarbonitrile.
What is the SMILES notation for 3,3-dimethylbut-1-ene-1,1,2-tricarbonitrile?
The canonical SMILES for 3,3-dimethylbut-1-ene-1,1,2-tricarbonitrile is CC(C)(C)C(C#N)=C(C#N)C#N.
What is the InChIKey of 3,3-dimethylbut-1-ene-1,1,2-tricarbonitrile?
The InChIKey is HLLPSAQSLQEWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3/c1-9(2,3)8(6-12)7(4-10)5-11/h1-3H3.
What are the key properties of 3,3-dimethylbut-1-ene-1,1,2-tricarbonitrile?
3,3-dimethylbut-1-ene-1,1,2-tricarbonitrile has a molecular weight of 159.19 g/mol, XLogP of 1.90, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbut-1-ene-1,1,2-tricarbonitrile is sourced from PubChem (CID 577017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).