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

C9H11NO — CID 143328479

IUPAC4-hydroxy-3,5-dimethylcyclohexa-1,5-diene-1-carbonitrile
SMILESCC1=CC(C#N)=CC(C)C1O
InChIInChI=1S/C9H11NO/c1-6-3-8(5-10)4-7(2)9(6)11/h3-4,6,9,11H,1-2H3
InChIKeyZVVFUSWABNRNLT-UHFFFAOYSA-N
MW149.19 g/mol
LogP1.39
Rot. Bonds

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

4-hydroxy-3,5-dimethylcyclohexa-1,5-diene-1-carbonitrile (PubChem CID 143328479) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 4-hydroxy-3,5-dimethylcyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name4-hydroxy-3,5-dimethylcyclohexa-1,5-diene-1-carbonitrile
PubChem CID143328479
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name4-hydroxy-3,5-dimethylcyclohexa-1,5-diene-1-carbonitrile
SMILESCC1=CC(C#N)=CC(C)C1O
InChIInChI=1S/C9H11NO/c1-6-3-8(5-10)4-7(2)9(6)11/h3-4,6,9,11H,1-2H3
InChIKeyZVVFUSWABNRNLT-UHFFFAOYSA-N
XLogP1.39
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3,5-dimethylcyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 4-hydroxy-3,5-dimethylcyclohexa-1,5-diene-1-carbonitrile (CID 143328479) is 4-hydroxy-3,5-dimethylcyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 4-hydroxy-3,5-dimethylcyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 4-hydroxy-3,5-dimethylcyclohexa-1,5-diene-1-carbonitrile is CC1=CC(C#N)=CC(C)C1O.
What is the InChIKey of 4-hydroxy-3,5-dimethylcyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is ZVVFUSWABNRNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO/c1-6-3-8(5-10)4-7(2)9(6)11/h3-4,6,9,11H,1-2H3.
What are the key properties of 4-hydroxy-3,5-dimethylcyclohexa-1,5-diene-1-carbonitrile?
4-hydroxy-3,5-dimethylcyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 149.19 g/mol, XLogP of 1.39, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3,5-dimethylcyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 143328479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).