diethyl 2,6-dicyanohepta-2,5-dienedioate

C13H14N2O4 — CID 72585933

IUPACdiethyl 2,6-dicyanohepta-2,5-dienedioate
SMILESCCOC(=O)C(C#N)=CCC=C(C#N)C(=O)OCC
InChIInChI=1S/C13H14N2O4/c1-3-18-12(16)10(8-14)6-5-7-11(9-15)13(17)19-4-2/h6-7H,3-5H2,1-2H3
InChIKeyJPCGYTISGZUZCT-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.40
Rot. Bonds6

About diethyl 2,6-dicyanohepta-2,5-dienedioate

diethyl 2,6-dicyanohepta-2,5-dienedioate (PubChem CID 72585933) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is diethyl 2,6-dicyanohepta-2,5-dienedioate.

Molecular Properties

Compound Namediethyl 2,6-dicyanohepta-2,5-dienedioate
PubChem CID72585933
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Namediethyl 2,6-dicyanohepta-2,5-dienedioate
SMILESCCOC(=O)C(C#N)=CCC=C(C#N)C(=O)OCC
InChIInChI=1S/C13H14N2O4/c1-3-18-12(16)10(8-14)6-5-7-11(9-15)13(17)19-4-2/h6-7H,3-5H2,1-2H3
InChIKeyJPCGYTISGZUZCT-UHFFFAOYSA-N
XLogP1.40
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,4-Diethyl (2E)-2,3-dicyano-2-butenedioate
CID 5324722
Ethyl 2-cyano-3-ethylpent-2-enoate
CID 349978
Ethyl 2-cyano-3-methylpent-2-ene-1-oate
CID 3034577
methyl (E)-2-cyanohex-2-enoate
CID 6381017
Ethyl 2-cyanocrotonate
CID 5368875
Ethyl 2-cyano-3-methylhex-2-enoate
CID 3034647
Ethyl cyano(2,4,6-cycloheptatrienylidene)acetate
CID 599517
Ethyl 2-cyanohex-2-enoate
CID 5825397
Ethyl 2-cyano-3-methyl-2-pentenoate
CID 98010
Methyl (2E)-2-cyano-3-methyl-2-pentenoate
CID 100955653
Fluoromethylpropylidenecyanoacetic acid
CID 129810788
Diethyl 2,3-dicyanobut-2-enedioate
CID 3015750

Frequently Asked Questions

What is the IUPAC name of diethyl 2,6-dicyanohepta-2,5-dienedioate?
The IUPAC name of diethyl 2,6-dicyanohepta-2,5-dienedioate (CID 72585933) is diethyl 2,6-dicyanohepta-2,5-dienedioate.
What is the SMILES notation for diethyl 2,6-dicyanohepta-2,5-dienedioate?
The canonical SMILES for diethyl 2,6-dicyanohepta-2,5-dienedioate is CCOC(=O)C(C#N)=CCC=C(C#N)C(=O)OCC.
What is the InChIKey of diethyl 2,6-dicyanohepta-2,5-dienedioate?
The InChIKey is JPCGYTISGZUZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-3-18-12(16)10(8-14)6-5-7-11(9-15)13(17)19-4-2/h6-7H,3-5H2,1-2H3.
What are the key properties of diethyl 2,6-dicyanohepta-2,5-dienedioate?
diethyl 2,6-dicyanohepta-2,5-dienedioate has a molecular weight of 262.26 g/mol, XLogP of 1.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,6-dicyanohepta-2,5-dienedioate is sourced from PubChem (CID 72585933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).