diethyl (5S,7aR)-5,6-dicyano-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate

C17H20N2O4 — CID 135020956

IUPACdiethyl (5S,7aR)-5,6-dicyano-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2C[C@H](C#N)C(C#N)=C[C@@H]2C1
InChIInChI=1S/C17H20N2O4/c1-3-22-15(20)17(16(21)23-4-2)7-11-5-13(9-18)14(10-19)6-12(11)8-17/h5,11-12,14H,3-4,6-8H2,1-2H3/t11-,12?,14-/m1/s1
InChIKeyNFUPCDHJAARACH-YXHCSQSYSA-N
MW316.36 g/mol
LogP2.12
Rot. Bonds4

About diethyl (5S,7aR)-5,6-dicyano-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate

diethyl (5S,7aR)-5,6-dicyano-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate (PubChem CID 135020956) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is diethyl (5S,7aR)-5,6-dicyano-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (5S,7aR)-5,6-dicyano-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate
PubChem CID135020956
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Namediethyl (5S,7aR)-5,6-dicyano-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2C[C@H](C#N)C(C#N)=C[C@@H]2C1
InChIInChI=1S/C17H20N2O4/c1-3-22-15(20)17(16(21)23-4-2)7-11-5-13(9-18)14(10-19)6-12(11)8-17/h5,11-12,14H,3-4,6-8H2,1-2H3/t11-,12?,14-/m1/s1
InChIKeyNFUPCDHJAARACH-YXHCSQSYSA-N
XLogP2.12
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze diethyl (5S,7aR)-5,6-dicyano-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate with MolForge

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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
dimethyl (3aR,7aS)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate
CID 45101562
dimethyl (3aR,7aS)-6-methyl-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate
CID 101471599
Diethyl 4,4,5,5-tetracyano-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate
CID 101900562
dimethyl (3aR,7aS)-7a-methyl-4-propan-2-ylidene-1,3,3a,5-tetrahydroindene-2,2-dicarboxylate
CID 102171524
dimethyl (3aS,7aR)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate
CID 132538563
dimethyl (3aS,7aR)-6-methyl-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate
CID 134899641
trans-diethyl (3R,4R)-3-(3-cyanobuta-1,3-dien-2-yl)-4-(2-methoxy-2-oxoethyl)cyclopentane-1,1-dicarboxylate
CID 134947951
dimethyl (3aS,7aR)-7a-methyl-4-propan-2-ylidene-1,3,3a,5-tetrahydroindene-2,2-dicarboxylate
CID 135007620
diethyl (3Z)-4-(cyanomethyl)-3-(cyanomethylidene)cyclohexane-1,1-dicarboxylate
CID 135021295
cis-dimethyl (2S,4R)-2-(2-cyanoethyl)-4-ethenyl-3-methylidenecyclopentane-1,1-dicarboxylate
CID 135043955
dimethyl (3aS,6S,7aR)-3a-methyl-3-methylidene-6-prop-1-en-2-yl-2,6,7,7a-tetrahydroindene-1,1-dicarboxylate
CID 135067992

Frequently Asked Questions

What is the IUPAC name of diethyl (5S,7aR)-5,6-dicyano-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate?
The IUPAC name of diethyl (5S,7aR)-5,6-dicyano-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate (CID 135020956) is diethyl (5S,7aR)-5,6-dicyano-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate.
What is the SMILES notation for diethyl (5S,7aR)-5,6-dicyano-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate?
The canonical SMILES for diethyl (5S,7aR)-5,6-dicyano-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC2C[C@H](C#N)C(C#N)=C[C@@H]2C1.
What is the InChIKey of diethyl (5S,7aR)-5,6-dicyano-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate?
The InChIKey is NFUPCDHJAARACH-YXHCSQSYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-3-22-15(20)17(16(21)23-4-2)7-11-5-13(9-18)14(10-19)6-12(11)8-17/h5,11-12,14H,3-4,6-8H2,1-2H3/t11-,12?,14-/m1/s1.
What are the key properties of diethyl (5S,7aR)-5,6-dicyano-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate?
diethyl (5S,7aR)-5,6-dicyano-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate has a molecular weight of 316.36 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (5S,7aR)-5,6-dicyano-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate is sourced from PubChem (CID 135020956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).