2-hydroxy-6,6-dimethyl-4-oxo-3-(N-prop-2-enoxy-C-propylcarbonimidoyl)cyclohex-2-ene-1-carbonitrile

C16H22N2O3 — CID 173352015

IUPAC2-hydroxy-6,6-dimethyl-4-oxo-3-(N-prop-2-enoxy-C-propylcarbonimidoyl)cyclohex-2-ene-1-carbonitrile
SMILESC=CCON=C(CCC)C1=C(O)C(C#N)C(C)(C)CC1=O
InChIInChI=1S/C16H22N2O3/c1-5-7-12(18-21-8-6-2)14-13(19)9-16(3,4)11(10-17)15(14)20/h6,11,20H,2,5,7-9H2,1,3-4H3
InChIKeySZGSGXVIZHPURN-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.30
Rot. Bonds6

About 2-hydroxy-6,6-dimethyl-4-oxo-3-(N-prop-2-enoxy-C-propylcarbonimidoyl)cyclohex-2-ene-1-carbonitrile

2-hydroxy-6,6-dimethyl-4-oxo-3-(N-prop-2-enoxy-C-propylcarbonimidoyl)cyclohex-2-ene-1-carbonitrile (PubChem CID 173352015) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-hydroxy-6,6-dimethyl-4-oxo-3-(N-prop-2-enoxy-C-propylcarbonimidoyl)cyclohex-2-ene-1-carbonitrile.

Molecular Properties

Compound Name2-hydroxy-6,6-dimethyl-4-oxo-3-(N-prop-2-enoxy-C-propylcarbonimidoyl)cyclohex-2-ene-1-carbonitrile
PubChem CID173352015
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-hydroxy-6,6-dimethyl-4-oxo-3-(N-prop-2-enoxy-C-propylcarbonimidoyl)cyclohex-2-ene-1-carbonitrile
SMILESC=CCON=C(CCC)C1=C(O)C(C#N)C(C)(C)CC1=O
InChIInChI=1S/C16H22N2O3/c1-5-7-12(18-21-8-6-2)14-13(19)9-16(3,4)11(10-17)15(14)20/h6,11,20H,2,5,7-9H2,1,3-4H3
InChIKeySZGSGXVIZHPURN-UHFFFAOYSA-N
XLogP3.30
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6,6-dimethyl-4-oxo-3-(N-prop-2-enoxy-C-propylcarbonimidoyl)cyclohex-2-ene-1-carbonitrile?
The IUPAC name of 2-hydroxy-6,6-dimethyl-4-oxo-3-(N-prop-2-enoxy-C-propylcarbonimidoyl)cyclohex-2-ene-1-carbonitrile (CID 173352015) is 2-hydroxy-6,6-dimethyl-4-oxo-3-(N-prop-2-enoxy-C-propylcarbonimidoyl)cyclohex-2-ene-1-carbonitrile.
What is the SMILES notation for 2-hydroxy-6,6-dimethyl-4-oxo-3-(N-prop-2-enoxy-C-propylcarbonimidoyl)cyclohex-2-ene-1-carbonitrile?
The canonical SMILES for 2-hydroxy-6,6-dimethyl-4-oxo-3-(N-prop-2-enoxy-C-propylcarbonimidoyl)cyclohex-2-ene-1-carbonitrile is C=CCON=C(CCC)C1=C(O)C(C#N)C(C)(C)CC1=O.
What is the InChIKey of 2-hydroxy-6,6-dimethyl-4-oxo-3-(N-prop-2-enoxy-C-propylcarbonimidoyl)cyclohex-2-ene-1-carbonitrile?
The InChIKey is SZGSGXVIZHPURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-5-7-12(18-21-8-6-2)14-13(19)9-16(3,4)11(10-17)15(14)20/h6,11,20H,2,5,7-9H2,1,3-4H3.
What are the key properties of 2-hydroxy-6,6-dimethyl-4-oxo-3-(N-prop-2-enoxy-C-propylcarbonimidoyl)cyclohex-2-ene-1-carbonitrile?
2-hydroxy-6,6-dimethyl-4-oxo-3-(N-prop-2-enoxy-C-propylcarbonimidoyl)cyclohex-2-ene-1-carbonitrile has a molecular weight of 290.36 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6,6-dimethyl-4-oxo-3-(N-prop-2-enoxy-C-propylcarbonimidoyl)cyclohex-2-ene-1-carbonitrile is sourced from PubChem (CID 173352015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).