diethyl (3Z)-4-(cyanomethyl)-3-(cyanomethylidene)cyclohexane-1,1-dicarboxylate

C16H20N2O4 — CID 135021295

IUPACdiethyl (3Z)-4-(cyanomethyl)-3-(cyanomethylidene)cyclohexane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCC(CC#N)/C(=C\C#N)C1
InChIInChI=1S/C16H20N2O4/c1-3-21-14(19)16(15(20)22-4-2)8-5-12(6-9-17)13(11-16)7-10-18/h7,12H,3-6,8,11H2,1-2H3/b13-7-
InChIKeySPBFZGOBNITRRP-QPEQYQDCSA-N
MW304.35 g/mol
LogP2.26
Rot. Bonds5

About diethyl (3Z)-4-(cyanomethyl)-3-(cyanomethylidene)cyclohexane-1,1-dicarboxylate

diethyl (3Z)-4-(cyanomethyl)-3-(cyanomethylidene)cyclohexane-1,1-dicarboxylate (PubChem CID 135021295) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is diethyl (3Z)-4-(cyanomethyl)-3-(cyanomethylidene)cyclohexane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl (3Z)-4-(cyanomethyl)-3-(cyanomethylidene)cyclohexane-1,1-dicarboxylate
PubChem CID135021295
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Namediethyl (3Z)-4-(cyanomethyl)-3-(cyanomethylidene)cyclohexane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCC(CC#N)/C(=C\C#N)C1
InChIInChI=1S/C16H20N2O4/c1-3-21-14(19)16(15(20)22-4-2)8-5-12(6-9-17)13(11-16)7-10-18/h7,12H,3-6,8,11H2,1-2H3/b13-7-
InChIKeySPBFZGOBNITRRP-QPEQYQDCSA-N
XLogP2.26
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 2-((1R,5S,6R)-6-cyano-3-ethylbicyclo[3.2.0]hept-3-en-6-yl)malonate
CID 118283372
Diethyl 4,4,5,5-tetracyano-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate
CID 101900562
diethyl (5S,7aR)-5,6-dicyano-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate
CID 135020956
diethyl 2-[(1R,5S,6R)-6-(cyanomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]propanedioate
CID 177857115
Diethyl 1,1,2,2-tetracyano-9a-methyl-5-methylidene-3,6,8,9-tetrahydrobenzo[7]annulene-7,7-dicarboxylate
CID 11546264
Scgopckyzhejjo-uhfffaoysa-
CID 21681346
Ethyl 2-(2-cyano-1-pentylcyclohex-2-en-1-yl)acetate
CID 70582052
Diethyl [(1RS,5SR,6RS)-6-cyano-3-ethylbicyclo[3.2.0]hept-3-en-6-yl]propanedioate
CID 131743300
Ethyl 4-(5-acetyloxy-1,1-dicyanopent-3-ynyl)cyclohex-3-ene-1-carboxylate
CID 138625080
ethyl (1S,5S)-4-(5-acetyloxy-1,1-dicyanopent-3-ynyl)-5-ethenylcyclohex-3-ene-1-carboxylate
CID 138625096
ethyl (1S,5R)-4-(5-acetyloxy-1,1-dicyanopent-3-ynyl)-5-prop-2-enylcyclohex-3-ene-1-carboxylate
CID 138625097
ethyl (1S,5S)-4-(5-acetyloxy-1,1-dicyanopent-3-ynyl)-5-propa-1,2-dienylcyclohex-3-ene-1-carboxylate
CID 138625119

Frequently Asked Questions

What is the IUPAC name of diethyl (3Z)-4-(cyanomethyl)-3-(cyanomethylidene)cyclohexane-1,1-dicarboxylate?
The IUPAC name of diethyl (3Z)-4-(cyanomethyl)-3-(cyanomethylidene)cyclohexane-1,1-dicarboxylate (CID 135021295) is diethyl (3Z)-4-(cyanomethyl)-3-(cyanomethylidene)cyclohexane-1,1-dicarboxylate.
What is the SMILES notation for diethyl (3Z)-4-(cyanomethyl)-3-(cyanomethylidene)cyclohexane-1,1-dicarboxylate?
The canonical SMILES for diethyl (3Z)-4-(cyanomethyl)-3-(cyanomethylidene)cyclohexane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CCC(CC#N)/C(=C\C#N)C1.
What is the InChIKey of diethyl (3Z)-4-(cyanomethyl)-3-(cyanomethylidene)cyclohexane-1,1-dicarboxylate?
The InChIKey is SPBFZGOBNITRRP-QPEQYQDCSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-3-21-14(19)16(15(20)22-4-2)8-5-12(6-9-17)13(11-16)7-10-18/h7,12H,3-6,8,11H2,1-2H3/b13-7-.
What are the key properties of diethyl (3Z)-4-(cyanomethyl)-3-(cyanomethylidene)cyclohexane-1,1-dicarboxylate?
diethyl (3Z)-4-(cyanomethyl)-3-(cyanomethylidene)cyclohexane-1,1-dicarboxylate has a molecular weight of 304.35 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3Z)-4-(cyanomethyl)-3-(cyanomethylidene)cyclohexane-1,1-dicarboxylate is sourced from PubChem (CID 135021295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).