(1R)-4-oxo-1-prop-2-enylcyclohex-2-ene-1-carbonitrile

C10H11NO — CID 13414219

IUPAC(1R)-4-oxo-1-prop-2-enylcyclohex-2-ene-1-carbonitrile
SMILESC=CC[C@@]1(C#N)C=CC(=O)CC1
InChIInChI=1S/C10H11NO/c1-2-5-10(8-11)6-3-9(12)4-7-10/h2-3,6H,1,4-5,7H2/t10-/m1/s1
InChIKeySKISHSNPLXUSLJ-SNVBAGLBSA-N
MW161.20 g/mol
LogP1.99
Rot. Bonds2

About (1R)-4-oxo-1-prop-2-enylcyclohex-2-ene-1-carbonitrile

(1R)-4-oxo-1-prop-2-enylcyclohex-2-ene-1-carbonitrile (PubChem CID 13414219) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is (1R)-4-oxo-1-prop-2-enylcyclohex-2-ene-1-carbonitrile.

Molecular Properties

Compound Name(1R)-4-oxo-1-prop-2-enylcyclohex-2-ene-1-carbonitrile
PubChem CID13414219
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Name(1R)-4-oxo-1-prop-2-enylcyclohex-2-ene-1-carbonitrile
SMILESC=CC[C@@]1(C#N)C=CC(=O)CC1
InChIInChI=1S/C10H11NO/c1-2-5-10(8-11)6-3-9(12)4-7-10/h2-3,6H,1,4-5,7H2/t10-/m1/s1
InChIKeySKISHSNPLXUSLJ-SNVBAGLBSA-N
XLogP1.99
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 ≤ 51.99
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 (1R)-4-oxo-1-prop-2-enylcyclohex-2-ene-1-carbonitrile?
The IUPAC name of (1R)-4-oxo-1-prop-2-enylcyclohex-2-ene-1-carbonitrile (CID 13414219) is (1R)-4-oxo-1-prop-2-enylcyclohex-2-ene-1-carbonitrile.
What is the SMILES notation for (1R)-4-oxo-1-prop-2-enylcyclohex-2-ene-1-carbonitrile?
The canonical SMILES for (1R)-4-oxo-1-prop-2-enylcyclohex-2-ene-1-carbonitrile is C=CC[C@@]1(C#N)C=CC(=O)CC1.
What is the InChIKey of (1R)-4-oxo-1-prop-2-enylcyclohex-2-ene-1-carbonitrile?
The InChIKey is SKISHSNPLXUSLJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H11NO/c1-2-5-10(8-11)6-3-9(12)4-7-10/h2-3,6H,1,4-5,7H2/t10-/m1/s1.
What are the key properties of (1R)-4-oxo-1-prop-2-enylcyclohex-2-ene-1-carbonitrile?
(1R)-4-oxo-1-prop-2-enylcyclohex-2-ene-1-carbonitrile has a molecular weight of 161.20 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-4-oxo-1-prop-2-enylcyclohex-2-ene-1-carbonitrile is sourced from PubChem (CID 13414219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).