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

C9H11NO — CID 58388206

IUPAC6-hydroxy-3,3-dimethylcyclohexa-1,4-diene-1-carbonitrile
SMILESCC1(C)C=CC(O)C(C#N)=C1
InChIInChI=1S/C9H11NO/c1-9(2)4-3-8(11)7(5-9)6-10/h3-5,8,11H,1-2H3
InChIKeySUZCMMFGSGYUTI-UHFFFAOYSA-N
MW149.19 g/mol
LogP1.39
Rot. Bonds

About 6-hydroxy-3,3-dimethylcyclohexa-1,4-diene-1-carbonitrile

6-hydroxy-3,3-dimethylcyclohexa-1,4-diene-1-carbonitrile (PubChem CID 58388206) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 6-hydroxy-3,3-dimethylcyclohexa-1,4-diene-1-carbonitrile.

Molecular Properties

Compound Name6-hydroxy-3,3-dimethylcyclohexa-1,4-diene-1-carbonitrile
PubChem CID58388206
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name6-hydroxy-3,3-dimethylcyclohexa-1,4-diene-1-carbonitrile
SMILESCC1(C)C=CC(O)C(C#N)=C1
InChIInChI=1S/C9H11NO/c1-9(2)4-3-8(11)7(5-9)6-10/h3-5,8,11H,1-2H3
InChIKeySUZCMMFGSGYUTI-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-3,3-dimethylcyclohexa-1,4-diene-1-carbonitrile?
The IUPAC name of 6-hydroxy-3,3-dimethylcyclohexa-1,4-diene-1-carbonitrile (CID 58388206) is 6-hydroxy-3,3-dimethylcyclohexa-1,4-diene-1-carbonitrile.
What is the SMILES notation for 6-hydroxy-3,3-dimethylcyclohexa-1,4-diene-1-carbonitrile?
The canonical SMILES for 6-hydroxy-3,3-dimethylcyclohexa-1,4-diene-1-carbonitrile is CC1(C)C=CC(O)C(C#N)=C1.
What is the InChIKey of 6-hydroxy-3,3-dimethylcyclohexa-1,4-diene-1-carbonitrile?
The InChIKey is SUZCMMFGSGYUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO/c1-9(2)4-3-8(11)7(5-9)6-10/h3-5,8,11H,1-2H3.
What are the key properties of 6-hydroxy-3,3-dimethylcyclohexa-1,4-diene-1-carbonitrile?
6-hydroxy-3,3-dimethylcyclohexa-1,4-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 6-hydroxy-3,3-dimethylcyclohexa-1,4-diene-1-carbonitrile is sourced from PubChem (CID 58388206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).