3-hydroxy-4-methylcyclohexa-1,5-diene-1-carbonitrile

C8H9NO — CID 123480836

IUPAC3-hydroxy-4-methylcyclohexa-1,5-diene-1-carbonitrile
SMILESCC1C=CC(C#N)=CC1O
InChIInChI=1S/C8H9NO/c1-6-2-3-7(5-9)4-8(6)10/h2-4,6,8,10H,1H3
InChIKeyXICWBHZBCGKMGK-UHFFFAOYSA-N
MW135.17 g/mol
LogP1.00
Rot. Bonds

About 3-hydroxy-4-methylcyclohexa-1,5-diene-1-carbonitrile

3-hydroxy-4-methylcyclohexa-1,5-diene-1-carbonitrile (PubChem CID 123480836) has the molecular formula C8H9NO and a molecular weight of 135.17 g/mol. Its IUPAC name is 3-hydroxy-4-methylcyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name3-hydroxy-4-methylcyclohexa-1,5-diene-1-carbonitrile
PubChem CID123480836
Molecular FormulaC8H9NO
Molecular Weight135.17 g/mol
Exact Mass135.07
IUPAC Name3-hydroxy-4-methylcyclohexa-1,5-diene-1-carbonitrile
SMILESCC1C=CC(C#N)=CC1O
InChIInChI=1S/C8H9NO/c1-6-2-3-7(5-9)4-8(6)10/h2-4,6,8,10H,1H3
InChIKeyXICWBHZBCGKMGK-UHFFFAOYSA-N
XLogP1.00
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-hydroxy-4-methylcyclohexa-1,5-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-hydroxy-4-methylcyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 3-hydroxy-4-methylcyclohexa-1,5-diene-1-carbonitrile (CID 123480836) is 3-hydroxy-4-methylcyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 3-hydroxy-4-methylcyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 3-hydroxy-4-methylcyclohexa-1,5-diene-1-carbonitrile is CC1C=CC(C#N)=CC1O.
What is the InChIKey of 3-hydroxy-4-methylcyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is XICWBHZBCGKMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO/c1-6-2-3-7(5-9)4-8(6)10/h2-4,6,8,10H,1H3.
What are the key properties of 3-hydroxy-4-methylcyclohexa-1,5-diene-1-carbonitrile?
3-hydroxy-4-methylcyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 135.17 g/mol, XLogP of 1.00, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-methylcyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 123480836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).