3-ethynyl-3-methyl-6-oxocyclohexene-1-carbonitrile

C10H9NO — CID 44815235

IUPAC3-ethynyl-3-methyl-6-oxocyclohexene-1-carbonitrile
SMILESC#CC1(C)C=C(C#N)C(=O)CC1
InChIInChI=1S/C10H9NO/c1-3-10(2)5-4-9(12)8(6-10)7-11/h1,6H,4-5H2,2H3
InChIKeyVQHKJBSWBPEJCG-UHFFFAOYSA-N
MW159.19 g/mol
LogP1.44
Rot. Bonds

About 3-ethynyl-3-methyl-6-oxocyclohexene-1-carbonitrile

3-ethynyl-3-methyl-6-oxocyclohexene-1-carbonitrile (PubChem CID 44815235) has the molecular formula C10H9NO and a molecular weight of 159.19 g/mol. Its IUPAC name is 3-ethynyl-3-methyl-6-oxocyclohexene-1-carbonitrile.

Molecular Properties

Compound Name3-ethynyl-3-methyl-6-oxocyclohexene-1-carbonitrile
PubChem CID44815235
Molecular FormulaC10H9NO
Molecular Weight159.19 g/mol
Exact Mass159.07
IUPAC Name3-ethynyl-3-methyl-6-oxocyclohexene-1-carbonitrile
SMILESC#CC1(C)C=C(C#N)C(=O)CC1
InChIInChI=1S/C10H9NO/c1-3-10(2)5-4-9(12)8(6-10)7-11/h1,6H,4-5H2,2H3
InChIKeyVQHKJBSWBPEJCG-UHFFFAOYSA-N
XLogP1.44
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 51.44
H-Bond Donors ≤ 50
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 3-ethynyl-3-methyl-6-oxocyclohexene-1-carbonitrile?
The IUPAC name of 3-ethynyl-3-methyl-6-oxocyclohexene-1-carbonitrile (CID 44815235) is 3-ethynyl-3-methyl-6-oxocyclohexene-1-carbonitrile.
What is the SMILES notation for 3-ethynyl-3-methyl-6-oxocyclohexene-1-carbonitrile?
The canonical SMILES for 3-ethynyl-3-methyl-6-oxocyclohexene-1-carbonitrile is C#CC1(C)C=C(C#N)C(=O)CC1.
What is the InChIKey of 3-ethynyl-3-methyl-6-oxocyclohexene-1-carbonitrile?
The InChIKey is VQHKJBSWBPEJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO/c1-3-10(2)5-4-9(12)8(6-10)7-11/h1,6H,4-5H2,2H3.
What are the key properties of 3-ethynyl-3-methyl-6-oxocyclohexene-1-carbonitrile?
3-ethynyl-3-methyl-6-oxocyclohexene-1-carbonitrile has a molecular weight of 159.19 g/mol, XLogP of 1.44, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-3-methyl-6-oxocyclohexene-1-carbonitrile is sourced from PubChem (CID 44815235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).