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

C9H11NO — CID 58388179

IUPAC2-hydroxy-5,5-dimethylcyclohexa-1,3-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/h3-4,11H,5H2,1-2H3
InChIKeyVYEJOISPSPCWJT-UHFFFAOYSA-N
MW149.19 g/mol
LogP2.31
Rot. Bonds

About 2-hydroxy-5,5-dimethylcyclohexa-1,3-diene-1-carbonitrile

2-hydroxy-5,5-dimethylcyclohexa-1,3-diene-1-carbonitrile (PubChem CID 58388179) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 2-hydroxy-5,5-dimethylcyclohexa-1,3-diene-1-carbonitrile.

Molecular Properties

Compound Name2-hydroxy-5,5-dimethylcyclohexa-1,3-diene-1-carbonitrile
PubChem CID58388179
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name2-hydroxy-5,5-dimethylcyclohexa-1,3-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/h3-4,11H,5H2,1-2H3
InChIKeyVYEJOISPSPCWJT-UHFFFAOYSA-N
XLogP2.31
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 ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5,5-dimethylcyclohexa-1,3-diene-1-carbonitrile?
The IUPAC name of 2-hydroxy-5,5-dimethylcyclohexa-1,3-diene-1-carbonitrile (CID 58388179) is 2-hydroxy-5,5-dimethylcyclohexa-1,3-diene-1-carbonitrile.
What is the SMILES notation for 2-hydroxy-5,5-dimethylcyclohexa-1,3-diene-1-carbonitrile?
The canonical SMILES for 2-hydroxy-5,5-dimethylcyclohexa-1,3-diene-1-carbonitrile is CC1(C)C=CC(O)=C(C#N)C1.
What is the InChIKey of 2-hydroxy-5,5-dimethylcyclohexa-1,3-diene-1-carbonitrile?
The InChIKey is VYEJOISPSPCWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO/c1-9(2)4-3-8(11)7(5-9)6-10/h3-4,11H,5H2,1-2H3.
What are the key properties of 2-hydroxy-5,5-dimethylcyclohexa-1,3-diene-1-carbonitrile?
2-hydroxy-5,5-dimethylcyclohexa-1,3-diene-1-carbonitrile has a molecular weight of 149.19 g/mol, XLogP of 2.31, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5,5-dimethylcyclohexa-1,3-diene-1-carbonitrile is sourced from PubChem (CID 58388179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).