2,6,6-trimethylcyclohexa-1,3-diene-1-carbonitrile

C10H13N — CID 3085728

IUPAC2,6,6-trimethylcyclohexa-1,3-diene-1-carbonitrile
SMILESCC1=C(C#N)C(C)(C)CC=C1
InChIInChI=1S/C10H13N/c1-8-5-4-6-10(2,3)9(8)7-11/h4-5H,6H2,1-3H3
InChIKeyMDBKXUUTSLSJDH-UHFFFAOYSA-N
MW147.22 g/mol
LogP2.81
Rot. Bonds

About 2,6,6-trimethylcyclohexa-1,3-diene-1-carbonitrile

2,6,6-trimethylcyclohexa-1,3-diene-1-carbonitrile (PubChem CID 3085728) has the molecular formula C10H13N and a molecular weight of 147.22 g/mol. Its IUPAC name is 2,6,6-trimethylcyclohexa-1,3-diene-1-carbonitrile.

Molecular Properties

Compound Name2,6,6-trimethylcyclohexa-1,3-diene-1-carbonitrile
PubChem CID3085728
Molecular FormulaC10H13N
Molecular Weight147.22 g/mol
Exact Mass147.10
IUPAC Name2,6,6-trimethylcyclohexa-1,3-diene-1-carbonitrile
SMILESCC1=C(C#N)C(C)(C)CC=C1
InChIInChI=1S/C10H13N/c1-8-5-4-6-10(2,3)9(8)7-11/h4-5H,6H2,1-3H3
InChIKeyMDBKXUUTSLSJDH-UHFFFAOYSA-N
XLogP2.81
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.22
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2,6,6-trimethylcyclohexa-1,3-diene-1-carbonitrile 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 2,6,6-trimethylcyclohexa-1,3-diene-1-carbonitrile?
The IUPAC name of 2,6,6-trimethylcyclohexa-1,3-diene-1-carbonitrile (CID 3085728) is 2,6,6-trimethylcyclohexa-1,3-diene-1-carbonitrile.
What is the SMILES notation for 2,6,6-trimethylcyclohexa-1,3-diene-1-carbonitrile?
The canonical SMILES for 2,6,6-trimethylcyclohexa-1,3-diene-1-carbonitrile is CC1=C(C#N)C(C)(C)CC=C1.
What is the InChIKey of 2,6,6-trimethylcyclohexa-1,3-diene-1-carbonitrile?
The InChIKey is MDBKXUUTSLSJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N/c1-8-5-4-6-10(2,3)9(8)7-11/h4-5H,6H2,1-3H3.
What are the key properties of 2,6,6-trimethylcyclohexa-1,3-diene-1-carbonitrile?
2,6,6-trimethylcyclohexa-1,3-diene-1-carbonitrile has a molecular weight of 147.22 g/mol, XLogP of 2.81, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6-trimethylcyclohexa-1,3-diene-1-carbonitrile is sourced from PubChem (CID 3085728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).