5-ethynyl-2-hydroxy-5-methylcyclohexa-1,3-diene-1-carbonitrile

C10H9NO — CID 130058106

IUPAC5-ethynyl-2-hydroxy-5-methylcyclohexa-1,3-diene-1-carbonitrile
SMILESC#CC1(C)C=CC(O)=C(C#N)C1
InChIInChI=1S/C10H9NO/c1-3-10(2)5-4-9(12)8(6-10)7-11/h1,4-5,12H,6H2,2H3
InChIKeyCDMWNRCAICWEFX-UHFFFAOYSA-N
MW159.19 g/mol
LogP1.92
Rot. Bonds

About 5-ethynyl-2-hydroxy-5-methylcyclohexa-1,3-diene-1-carbonitrile

5-ethynyl-2-hydroxy-5-methylcyclohexa-1,3-diene-1-carbonitrile (PubChem CID 130058106) has the molecular formula C10H9NO and a molecular weight of 159.19 g/mol. Its IUPAC name is 5-ethynyl-2-hydroxy-5-methylcyclohexa-1,3-diene-1-carbonitrile.

Molecular Properties

Compound Name5-ethynyl-2-hydroxy-5-methylcyclohexa-1,3-diene-1-carbonitrile
PubChem CID130058106
Molecular FormulaC10H9NO
Molecular Weight159.19 g/mol
Exact Mass159.07
IUPAC Name5-ethynyl-2-hydroxy-5-methylcyclohexa-1,3-diene-1-carbonitrile
SMILESC#CC1(C)C=CC(O)=C(C#N)C1
InChIInChI=1S/C10H9NO/c1-3-10(2)5-4-9(12)8(6-10)7-11/h1,4-5,12H,6H2,2H3
InChIKeyCDMWNRCAICWEFX-UHFFFAOYSA-N
XLogP1.92
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-2-hydroxy-5-methylcyclohexa-1,3-diene-1-carbonitrile?
The IUPAC name of 5-ethynyl-2-hydroxy-5-methylcyclohexa-1,3-diene-1-carbonitrile (CID 130058106) is 5-ethynyl-2-hydroxy-5-methylcyclohexa-1,3-diene-1-carbonitrile.
What is the SMILES notation for 5-ethynyl-2-hydroxy-5-methylcyclohexa-1,3-diene-1-carbonitrile?
The canonical SMILES for 5-ethynyl-2-hydroxy-5-methylcyclohexa-1,3-diene-1-carbonitrile is C#CC1(C)C=CC(O)=C(C#N)C1.
What is the InChIKey of 5-ethynyl-2-hydroxy-5-methylcyclohexa-1,3-diene-1-carbonitrile?
The InChIKey is CDMWNRCAICWEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO/c1-3-10(2)5-4-9(12)8(6-10)7-11/h1,4-5,12H,6H2,2H3.
What are the key properties of 5-ethynyl-2-hydroxy-5-methylcyclohexa-1,3-diene-1-carbonitrile?
5-ethynyl-2-hydroxy-5-methylcyclohexa-1,3-diene-1-carbonitrile has a molecular weight of 159.19 g/mol, XLogP of 1.92, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2-hydroxy-5-methylcyclohexa-1,3-diene-1-carbonitrile is sourced from PubChem (CID 130058106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).