6-fluoro-4,5-dimethylcyclohexa-1,3-diene-1-carbonitrile

C9H10FN — CID 130413103

IUPAC6-fluoro-4,5-dimethylcyclohexa-1,3-diene-1-carbonitrile
SMILESCC1=CC=C(C#N)C(F)C1C
InChIInChI=1S/C9H10FN/c1-6-3-4-8(5-11)9(10)7(6)2/h3-4,7,9H,1-2H3
InChIKeyKZNQPAZEBZZMHT-UHFFFAOYSA-N
MW151.18 g/mol
LogP2.37
Rot. Bonds

About 6-fluoro-4,5-dimethylcyclohexa-1,3-diene-1-carbonitrile

6-fluoro-4,5-dimethylcyclohexa-1,3-diene-1-carbonitrile (PubChem CID 130413103) has the molecular formula C9H10FN and a molecular weight of 151.18 g/mol. Its IUPAC name is 6-fluoro-4,5-dimethylcyclohexa-1,3-diene-1-carbonitrile.

Molecular Properties

Compound Name6-fluoro-4,5-dimethylcyclohexa-1,3-diene-1-carbonitrile
PubChem CID130413103
Molecular FormulaC9H10FN
Molecular Weight151.18 g/mol
Exact Mass151.08
IUPAC Name6-fluoro-4,5-dimethylcyclohexa-1,3-diene-1-carbonitrile
SMILESCC1=CC=C(C#N)C(F)C1C
InChIInChI=1S/C9H10FN/c1-6-3-4-8(5-11)9(10)7(6)2/h3-4,7,9H,1-2H3
InChIKeyKZNQPAZEBZZMHT-UHFFFAOYSA-N
XLogP2.37
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.18
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 6-fluoro-4,5-dimethylcyclohexa-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 6-fluoro-4,5-dimethylcyclohexa-1,3-diene-1-carbonitrile?
The IUPAC name of 6-fluoro-4,5-dimethylcyclohexa-1,3-diene-1-carbonitrile (CID 130413103) is 6-fluoro-4,5-dimethylcyclohexa-1,3-diene-1-carbonitrile.
What is the SMILES notation for 6-fluoro-4,5-dimethylcyclohexa-1,3-diene-1-carbonitrile?
The canonical SMILES for 6-fluoro-4,5-dimethylcyclohexa-1,3-diene-1-carbonitrile is CC1=CC=C(C#N)C(F)C1C.
What is the InChIKey of 6-fluoro-4,5-dimethylcyclohexa-1,3-diene-1-carbonitrile?
The InChIKey is KZNQPAZEBZZMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FN/c1-6-3-4-8(5-11)9(10)7(6)2/h3-4,7,9H,1-2H3.
What are the key properties of 6-fluoro-4,5-dimethylcyclohexa-1,3-diene-1-carbonitrile?
6-fluoro-4,5-dimethylcyclohexa-1,3-diene-1-carbonitrile has a molecular weight of 151.18 g/mol, XLogP of 2.37, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4,5-dimethylcyclohexa-1,3-diene-1-carbonitrile is sourced from PubChem (CID 130413103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).