ethyl (2E)-2-[cyano(isocyano)methylidene]-1-methylcyclohexane-1-carboxylate;ethyl 1-methyl-2-oxocyclohexane-1-carboxylate

C23H32N2O5 — CID 163451315

IUPACethyl (2E)-2-[cyano(isocyano)methylidene]-1-methylcyclohexane-1-carboxylate;ethyl 1-methyl-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C)CCCCC1=O.[C-]#[N+]/C(C#N)=C1\CCCCC1(C)C(=O)OCC
InChIInChI=1S/C13H16N2O2.C10H16O3/c1-4-17-12(16)13(2)8-6-5-7-10(13)11(9-14)15-3;1-3-13-9(12)10(2)7-5-4-6-8(10)11/h4-8H2,1-2H3;3-7H2,1-2H3/b11-10+;
InChIKeyBGVNAQLLEPLLOX-ASTDGNLGSA-N
MW416.52 g/mol
LogP4.53
Rot. Bonds4

About ethyl (2E)-2-[cyano(isocyano)methylidene]-1-methylcyclohexane-1-carboxylate;ethyl 1-methyl-2-oxocyclohexane-1-carboxylate

ethyl (2E)-2-[cyano(isocyano)methylidene]-1-methylcyclohexane-1-carboxylate;ethyl 1-methyl-2-oxocyclohexane-1-carboxylate (PubChem CID 163451315) has the molecular formula C23H32N2O5 and a molecular weight of 416.52 g/mol. Its IUPAC name is ethyl (2E)-2-[cyano(isocyano)methylidene]-1-methylcyclohexane-1-carboxylate;ethyl 1-methyl-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (2E)-2-[cyano(isocyano)methylidene]-1-methylcyclohexane-1-carboxylate;ethyl 1-methyl-2-oxocyclohexane-1-carboxylate
PubChem CID163451315
Molecular FormulaC23H32N2O5
Molecular Weight416.52 g/mol
Exact Mass416.23
IUPAC Nameethyl (2E)-2-[cyano(isocyano)methylidene]-1-methylcyclohexane-1-carboxylate;ethyl 1-methyl-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C)CCCCC1=O.[C-]#[N+]/C(C#N)=C1\CCCCC1(C)C(=O)OCC
InChIInChI=1S/C13H16N2O2.C10H16O3/c1-4-17-12(16)13(2)8-6-5-7-10(13)11(9-14)15-3;1-3-13-9(12)10(2)7-5-4-6-8(10)11/h4-8H2,1-2H3;3-7H2,1-2H3/b11-10+;
InChIKeyBGVNAQLLEPLLOX-ASTDGNLGSA-N
XLogP4.53
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

ethyl (1S)-1-methyl-2-oxocyclohexane-1-carboxylate
CID 67188808
ethyl 1-methyl-2-oxocycloheptane-1-carboxylate
CID 14667932
ethyl 1-methyl-2-oxocyclododecane-1-carboxylate
CID 101250461
ethyl 1-methyl-2-oxocyclopentane-1-carboxylate;iodomethane
CID 91535747
(2E)-2-isocyano-2-(2-methyl-2-prop-2-enylcyclohexylidene)acetonitrile
CID 153427809
ethyl (1R,2E)-2-hydroxyimino-1-methylcyclohexane-1-carboxylate
CID 45089497
benzyl 1-methyl-2-oxocyclohexane-1-carboxylate
CID 67285279
ethyl 1-ethyl-2-oxocyclododecane-1-carboxylate
CID 12013534
ethyl 1-ethyl-2-oxocycloheptane-1-carboxylate
CID 15074127
ethyl (1R)-1-chloro-2-oxocycloheptane-1-carboxylate
CID 101375354
ethyl (1S,2Z)-2-methoxyimino-1-methylcyclohexane-1-carboxylate
CID 125476524
ethyl (1R)-1,3,3-trimethyl-2-oxocyclohexane-1-carboxylate
CID 1268168

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[cyano(isocyano)methylidene]-1-methylcyclohexane-1-carboxylate;ethyl 1-methyl-2-oxocyclohexane-1-carboxylate?
The IUPAC name of ethyl (2E)-2-[cyano(isocyano)methylidene]-1-methylcyclohexane-1-carboxylate;ethyl 1-methyl-2-oxocyclohexane-1-carboxylate (CID 163451315) is ethyl (2E)-2-[cyano(isocyano)methylidene]-1-methylcyclohexane-1-carboxylate;ethyl 1-methyl-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl (2E)-2-[cyano(isocyano)methylidene]-1-methylcyclohexane-1-carboxylate;ethyl 1-methyl-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl (2E)-2-[cyano(isocyano)methylidene]-1-methylcyclohexane-1-carboxylate;ethyl 1-methyl-2-oxocyclohexane-1-carboxylate is CCOC(=O)C1(C)CCCCC1=O.[C-]#[N+]/C(C#N)=C1\CCCCC1(C)C(=O)OCC.
What is the InChIKey of ethyl (2E)-2-[cyano(isocyano)methylidene]-1-methylcyclohexane-1-carboxylate;ethyl 1-methyl-2-oxocyclohexane-1-carboxylate?
The InChIKey is BGVNAQLLEPLLOX-ASTDGNLGSA-N. The full InChI is InChI=1S/C13H16N2O2.C10H16O3/c1-4-17-12(16)13(2)8-6-5-7-10(13)11(9-14)15-3;1-3-13-9(12)10(2)7-5-4-6-8(10)11/h4-8H2,1-2H3;3-7H2,1-2H3/b11-10+;.
What are the key properties of ethyl (2E)-2-[cyano(isocyano)methylidene]-1-methylcyclohexane-1-carboxylate;ethyl 1-methyl-2-oxocyclohexane-1-carboxylate?
ethyl (2E)-2-[cyano(isocyano)methylidene]-1-methylcyclohexane-1-carboxylate;ethyl 1-methyl-2-oxocyclohexane-1-carboxylate has a molecular weight of 416.52 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[cyano(isocyano)methylidene]-1-methylcyclohexane-1-carboxylate;ethyl 1-methyl-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 163451315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).