1-(3,5-dioxomorpholin-4-yl)-4-methylcyclohexane-1-carbonitrile

C12H16N2O3 — CID 61328743

IUPAC1-(3,5-dioxomorpholin-4-yl)-4-methylcyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)(N2C(=O)COCC2=O)CC1
InChIInChI=1S/C12H16N2O3/c1-9-2-4-12(8-13,5-3-9)14-10(15)6-17-7-11(14)16/h9H,2-7H2,1H3
InChIKeyYPKAMFZOJZDJDX-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.84
Rot. Bonds1

About 1-(3,5-dioxomorpholin-4-yl)-4-methylcyclohexane-1-carbonitrile

1-(3,5-dioxomorpholin-4-yl)-4-methylcyclohexane-1-carbonitrile (PubChem CID 61328743) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 1-(3,5-dioxomorpholin-4-yl)-4-methylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(3,5-dioxomorpholin-4-yl)-4-methylcyclohexane-1-carbonitrile
PubChem CID61328743
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name1-(3,5-dioxomorpholin-4-yl)-4-methylcyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)(N2C(=O)COCC2=O)CC1
InChIInChI=1S/C12H16N2O3/c1-9-2-4-12(8-13,5-3-9)14-10(15)6-17-7-11(14)16/h9H,2-7H2,1H3
InChIKeyYPKAMFZOJZDJDX-UHFFFAOYSA-N
XLogP0.84
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(3,5-dioxomorpholin-4-yl)cyclohexane-1-carbonitrile
CID 61328742
1-(2,6-dimethyl-4-oxo-1-pyridinyl)-4-methylcyclohexane-1-carbonitrile
CID 79885659
1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)cyclopentane-1-carbonitrile
CID 62932072
1-(2,7-dioxoazepan-1-yl)cycloheptane-1-carbonitrile
CID 61123539
1-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)cyclopentane-1-carbonitrile
CID 65298575
1-methyl-4-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)piperidine-4-carbonitrile
CID 114392229
1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)cyclooctane-1-carbonitrile
CID 103551848
1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carbonitrile
CID 55170024
1-[(1-cyano-4-methylcyclohexyl)diazenyl]-4-methylcyclohexane-1-carbonitrile
CID 70850405
4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-1-methylpiperidine-4-carbonitrile
CID 64835343
1-(2,5-dioxopyrrolidin-1-yl)-4-methylcyclohexane-1-carboxylic acid
CID 61291058
4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-1-methylpiperidine-4-carbonitrile
CID 63267149

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dioxomorpholin-4-yl)-4-methylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(3,5-dioxomorpholin-4-yl)-4-methylcyclohexane-1-carbonitrile (CID 61328743) is 1-(3,5-dioxomorpholin-4-yl)-4-methylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(3,5-dioxomorpholin-4-yl)-4-methylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(3,5-dioxomorpholin-4-yl)-4-methylcyclohexane-1-carbonitrile is CC1CCC(C#N)(N2C(=O)COCC2=O)CC1.
What is the InChIKey of 1-(3,5-dioxomorpholin-4-yl)-4-methylcyclohexane-1-carbonitrile?
The InChIKey is YPKAMFZOJZDJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-9-2-4-12(8-13,5-3-9)14-10(15)6-17-7-11(14)16/h9H,2-7H2,1H3.
What are the key properties of 1-(3,5-dioxomorpholin-4-yl)-4-methylcyclohexane-1-carbonitrile?
1-(3,5-dioxomorpholin-4-yl)-4-methylcyclohexane-1-carbonitrile has a molecular weight of 236.27 g/mol, XLogP of 0.84, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dioxomorpholin-4-yl)-4-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 61328743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).