1-[(E)-3-ethoxyprop-2-enyl]-2-oxocyclohexane-1-carbonitrile

C12H17NO2 — CID 13218038

IUPAC1-[(E)-3-ethoxyprop-2-enyl]-2-oxocyclohexane-1-carbonitrile
SMILESCCO/C=C/CC1(C#N)CCCCC1=O
InChIInChI=1S/C12H17NO2/c1-2-15-9-5-8-12(10-13)7-4-3-6-11(12)14/h5,9H,2-4,6-8H2,1H3/b9-5+
InChIKeyMDFWDYRRSIVNSB-WEVVVXLNSA-N
MW207.27 g/mol
LogP2.58
Rot. Bonds4

About 1-[(E)-3-ethoxyprop-2-enyl]-2-oxocyclohexane-1-carbonitrile

1-[(E)-3-ethoxyprop-2-enyl]-2-oxocyclohexane-1-carbonitrile (PubChem CID 13218038) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 1-[(E)-3-ethoxyprop-2-enyl]-2-oxocyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[(E)-3-ethoxyprop-2-enyl]-2-oxocyclohexane-1-carbonitrile
PubChem CID13218038
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name1-[(E)-3-ethoxyprop-2-enyl]-2-oxocyclohexane-1-carbonitrile
SMILESCCO/C=C/CC1(C#N)CCCCC1=O
InChIInChI=1S/C12H17NO2/c1-2-15-9-5-8-12(10-13)7-4-3-6-11(12)14/h5,9H,2-4,6-8H2,1H3/b9-5+
InChIKeyMDFWDYRRSIVNSB-WEVVVXLNSA-N
XLogP2.58
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-3-ethoxyprop-2-enyl]-2-oxocyclopentane-1-carbonitrile
CID 13218021
1-(2-methylpropyl)-2-oxocyclohexane-1-carbonitrile
CID 65393163
1-dodecyl-2-oxocyclohexane-1-carbonitrile
CID 65395030
2-oxo-1-(2-propoxyethyl)cyclopentane-1-carbonitrile
CID 106459269
1-nonyl-2-oxocyclopentane-1-carbonitrile
CID 65392753
2-oxo-1-prop-2-ynylcycloheptane-1-carbonitrile
CID 130031603
tert-butyl 2-(1-cyano-2-oxocyclopentyl)acetate
CID 170913863
1-[(3,5-dimethylphenyl)methyl]-2-oxocyclohexane-1-carbonitrile
CID 65394622
1-(cyclopentylmethyl)-2-oxocyclopentane-1-carbonitrile
CID 65393588
2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1-carbonitrile
CID 65393991
1-[(3-fluorophenyl)methyl]-2-oxocyclohexane-1-carbonitrile
CID 65394821
1-[(2,3-difluorophenyl)methyl]-2-oxocyclohexane-1-carbonitrile
CID 65393989

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-ethoxyprop-2-enyl]-2-oxocyclohexane-1-carbonitrile?
The IUPAC name of 1-[(E)-3-ethoxyprop-2-enyl]-2-oxocyclohexane-1-carbonitrile (CID 13218038) is 1-[(E)-3-ethoxyprop-2-enyl]-2-oxocyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[(E)-3-ethoxyprop-2-enyl]-2-oxocyclohexane-1-carbonitrile?
The canonical SMILES for 1-[(E)-3-ethoxyprop-2-enyl]-2-oxocyclohexane-1-carbonitrile is CCO/C=C/CC1(C#N)CCCCC1=O.
What is the InChIKey of 1-[(E)-3-ethoxyprop-2-enyl]-2-oxocyclohexane-1-carbonitrile?
The InChIKey is MDFWDYRRSIVNSB-WEVVVXLNSA-N. The full InChI is InChI=1S/C12H17NO2/c1-2-15-9-5-8-12(10-13)7-4-3-6-11(12)14/h5,9H,2-4,6-8H2,1H3/b9-5+.
What are the key properties of 1-[(E)-3-ethoxyprop-2-enyl]-2-oxocyclohexane-1-carbonitrile?
1-[(E)-3-ethoxyprop-2-enyl]-2-oxocyclohexane-1-carbonitrile has a molecular weight of 207.27 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-ethoxyprop-2-enyl]-2-oxocyclohexane-1-carbonitrile is sourced from PubChem (CID 13218038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).