3-oxo-2-prop-2-enylcyclohexene-1-carbonitrile

C10H11NO — CID 164669212

IUPAC3-oxo-2-prop-2-enylcyclohexene-1-carbonitrile
SMILESC=CCC1=C(C#N)CCCC1=O
InChIInChI=1S/C10H11NO/c1-2-4-9-8(7-11)5-3-6-10(9)12/h2H,1,3-6H2
InChIKeyDOPHGCVTDGZYTM-UHFFFAOYSA-N
MW161.20 g/mol
LogP2.14
Rot. Bonds2

About 3-oxo-2-prop-2-enylcyclohexene-1-carbonitrile

3-oxo-2-prop-2-enylcyclohexene-1-carbonitrile (PubChem CID 164669212) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is 3-oxo-2-prop-2-enylcyclohexene-1-carbonitrile.

Molecular Properties

Compound Name3-oxo-2-prop-2-enylcyclohexene-1-carbonitrile
PubChem CID164669212
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Name3-oxo-2-prop-2-enylcyclohexene-1-carbonitrile
SMILESC=CCC1=C(C#N)CCCC1=O
InChIInChI=1S/C10H11NO/c1-2-4-9-8(7-11)5-3-6-10(9)12/h2H,1,3-6H2
InChIKeyDOPHGCVTDGZYTM-UHFFFAOYSA-N
XLogP2.14
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 52.14
H-Bond Donors ≤ 50
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 3-oxo-2-prop-2-enylcyclohexene-1-carbonitrile?
The IUPAC name of 3-oxo-2-prop-2-enylcyclohexene-1-carbonitrile (CID 164669212) is 3-oxo-2-prop-2-enylcyclohexene-1-carbonitrile.
What is the SMILES notation for 3-oxo-2-prop-2-enylcyclohexene-1-carbonitrile?
The canonical SMILES for 3-oxo-2-prop-2-enylcyclohexene-1-carbonitrile is C=CCC1=C(C#N)CCCC1=O.
What is the InChIKey of 3-oxo-2-prop-2-enylcyclohexene-1-carbonitrile?
The InChIKey is DOPHGCVTDGZYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO/c1-2-4-9-8(7-11)5-3-6-10(9)12/h2H,1,3-6H2.
What are the key properties of 3-oxo-2-prop-2-enylcyclohexene-1-carbonitrile?
3-oxo-2-prop-2-enylcyclohexene-1-carbonitrile has a molecular weight of 161.20 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-prop-2-enylcyclohexene-1-carbonitrile is sourced from PubChem (CID 164669212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).