ethyl (2E,5Z)-2,6-dicyanohepta-2,5-dienoate

C11H12N2O2 — CID 59878491

IUPACethyl (2E,5Z)-2,6-dicyanohepta-2,5-dienoate
SMILESCCOC(=O)/C(C#N)=C/C/C=C(/C)C#N
InChIInChI=1S/C11H12N2O2/c1-3-15-11(14)10(8-13)6-4-5-9(2)7-12/h5-6H,3-4H2,1-2H3/b9-5-,10-6+
InChIKeyNPFAEBHKOSWZEN-VTBWALSUSA-N
MW204.23 g/mol
LogP1.86
Rot. Bonds4

About ethyl (2E,5Z)-2,6-dicyanohepta-2,5-dienoate

ethyl (2E,5Z)-2,6-dicyanohepta-2,5-dienoate (PubChem CID 59878491) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is ethyl (2E,5Z)-2,6-dicyanohepta-2,5-dienoate.

Molecular Properties

Compound Nameethyl (2E,5Z)-2,6-dicyanohepta-2,5-dienoate
PubChem CID59878491
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Nameethyl (2E,5Z)-2,6-dicyanohepta-2,5-dienoate
SMILESCCOC(=O)/C(C#N)=C/C/C=C(/C)C#N
InChIInChI=1S/C11H12N2O2/c1-3-15-11(14)10(8-13)6-4-5-9(2)7-12/h5-6H,3-4H2,1-2H3/b9-5-,10-6+
InChIKeyNPFAEBHKOSWZEN-VTBWALSUSA-N
XLogP1.86
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5Z)-2,6-dicyanohepta-2,5-dienoate?
The IUPAC name of ethyl (2E,5Z)-2,6-dicyanohepta-2,5-dienoate (CID 59878491) is ethyl (2E,5Z)-2,6-dicyanohepta-2,5-dienoate.
What is the SMILES notation for ethyl (2E,5Z)-2,6-dicyanohepta-2,5-dienoate?
The canonical SMILES for ethyl (2E,5Z)-2,6-dicyanohepta-2,5-dienoate is CCOC(=O)/C(C#N)=C/C/C=C(/C)C#N.
What is the InChIKey of ethyl (2E,5Z)-2,6-dicyanohepta-2,5-dienoate?
The InChIKey is NPFAEBHKOSWZEN-VTBWALSUSA-N. The full InChI is InChI=1S/C11H12N2O2/c1-3-15-11(14)10(8-13)6-4-5-9(2)7-12/h5-6H,3-4H2,1-2H3/b9-5-,10-6+.
What are the key properties of ethyl (2E,5Z)-2,6-dicyanohepta-2,5-dienoate?
ethyl (2E,5Z)-2,6-dicyanohepta-2,5-dienoate has a molecular weight of 204.23 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5Z)-2,6-dicyanohepta-2,5-dienoate is sourced from PubChem (CID 59878491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).