dimethyl 6-cyano-1,3,4,5-tetrahydroindene-2,2-dicarboxylate

C14H15NO4 — CID 10934243

IUPACdimethyl 6-cyano-1,3,4,5-tetrahydroindene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C(CCC(C#N)=C2)C1
InChIInChI=1S/C14H15NO4/c1-18-12(16)14(13(17)19-2)6-10-4-3-9(8-15)5-11(10)7-14/h5H,3-4,6-7H2,1-2H3
InChIKeyWEJKVAHTHAXOGF-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.65
Rot. Bonds2

About dimethyl 6-cyano-1,3,4,5-tetrahydroindene-2,2-dicarboxylate

dimethyl 6-cyano-1,3,4,5-tetrahydroindene-2,2-dicarboxylate (PubChem CID 10934243) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is dimethyl 6-cyano-1,3,4,5-tetrahydroindene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-cyano-1,3,4,5-tetrahydroindene-2,2-dicarboxylate
PubChem CID10934243
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Namedimethyl 6-cyano-1,3,4,5-tetrahydroindene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C(CCC(C#N)=C2)C1
InChIInChI=1S/C14H15NO4/c1-18-12(16)14(13(17)19-2)6-10-4-3-9(8-15)5-11(10)7-14/h5H,3-4,6-7H2,1-2H3
InChIKeyWEJKVAHTHAXOGF-UHFFFAOYSA-N
XLogP1.65
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 6-cyano-1,3,4,5-tetrahydroindene-2,2-dicarboxylate?
The IUPAC name of dimethyl 6-cyano-1,3,4,5-tetrahydroindene-2,2-dicarboxylate (CID 10934243) is dimethyl 6-cyano-1,3,4,5-tetrahydroindene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 6-cyano-1,3,4,5-tetrahydroindene-2,2-dicarboxylate?
The canonical SMILES for dimethyl 6-cyano-1,3,4,5-tetrahydroindene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)CC2=C(CCC(C#N)=C2)C1.
What is the InChIKey of dimethyl 6-cyano-1,3,4,5-tetrahydroindene-2,2-dicarboxylate?
The InChIKey is WEJKVAHTHAXOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-18-12(16)14(13(17)19-2)6-10-4-3-9(8-15)5-11(10)7-14/h5H,3-4,6-7H2,1-2H3.
What are the key properties of dimethyl 6-cyano-1,3,4,5-tetrahydroindene-2,2-dicarboxylate?
dimethyl 6-cyano-1,3,4,5-tetrahydroindene-2,2-dicarboxylate has a molecular weight of 261.28 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-cyano-1,3,4,5-tetrahydroindene-2,2-dicarboxylate is sourced from PubChem (CID 10934243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).