3,3-dimethyl-6-oxocyclohexa-1,4-diene-1-carbonitrile

C9H9NO — CID 11378572

IUPAC3,3-dimethyl-6-oxocyclohexa-1,4-diene-1-carbonitrile
SMILESCC1(C)C=CC(=O)C(C#N)=C1
InChIInChI=1S/C9H9NO/c1-9(2)4-3-8(11)7(5-9)6-10/h3-5H,1-2H3
InChIKeyFDNLRSSMMZYEHF-UHFFFAOYSA-N
MW147.18 g/mol
LogP1.60
Rot. Bonds

About 3,3-dimethyl-6-oxocyclohexa-1,4-diene-1-carbonitrile

3,3-dimethyl-6-oxocyclohexa-1,4-diene-1-carbonitrile (PubChem CID 11378572) has the molecular formula C9H9NO and a molecular weight of 147.18 g/mol. Its IUPAC name is 3,3-dimethyl-6-oxocyclohexa-1,4-diene-1-carbonitrile.

Molecular Properties

Compound Name3,3-dimethyl-6-oxocyclohexa-1,4-diene-1-carbonitrile
PubChem CID11378572
Molecular FormulaC9H9NO
Molecular Weight147.18 g/mol
Exact Mass147.07
IUPAC Name3,3-dimethyl-6-oxocyclohexa-1,4-diene-1-carbonitrile
SMILESCC1(C)C=CC(=O)C(C#N)=C1
InChIInChI=1S/C9H9NO/c1-9(2)4-3-8(11)7(5-9)6-10/h3-5H,1-2H3
InChIKeyFDNLRSSMMZYEHF-UHFFFAOYSA-N
XLogP1.60
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3,3-dimethyl-6-oxocyclohexa-1,4-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 3,3-dimethyl-6-oxocyclohexa-1,4-diene-1-carbonitrile?
The IUPAC name of 3,3-dimethyl-6-oxocyclohexa-1,4-diene-1-carbonitrile (CID 11378572) is 3,3-dimethyl-6-oxocyclohexa-1,4-diene-1-carbonitrile.
What is the SMILES notation for 3,3-dimethyl-6-oxocyclohexa-1,4-diene-1-carbonitrile?
The canonical SMILES for 3,3-dimethyl-6-oxocyclohexa-1,4-diene-1-carbonitrile is CC1(C)C=CC(=O)C(C#N)=C1.
What is the InChIKey of 3,3-dimethyl-6-oxocyclohexa-1,4-diene-1-carbonitrile?
The InChIKey is FDNLRSSMMZYEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO/c1-9(2)4-3-8(11)7(5-9)6-10/h3-5H,1-2H3.
What are the key properties of 3,3-dimethyl-6-oxocyclohexa-1,4-diene-1-carbonitrile?
3,3-dimethyl-6-oxocyclohexa-1,4-diene-1-carbonitrile has a molecular weight of 147.18 g/mol, XLogP of 1.60, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-6-oxocyclohexa-1,4-diene-1-carbonitrile is sourced from PubChem (CID 11378572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).