diethyl 2-cyano-4-methylidenepent-2-enedioate

C11H13NO4 — CID 123187028

IUPACdiethyl 2-cyano-4-methylidenepent-2-enedioate
SMILESC=C(C=C(C#N)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C11H13NO4/c1-4-15-10(13)8(3)6-9(7-12)11(14)16-5-2/h6H,3-5H2,1-2H3
InChIKeyCBIFSKVGTKJSIC-UHFFFAOYSA-N
MW223.23 g/mol
LogP1.12
Rot. Bonds5

About diethyl 2-cyano-4-methylidenepent-2-enedioate

diethyl 2-cyano-4-methylidenepent-2-enedioate (PubChem CID 123187028) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is diethyl 2-cyano-4-methylidenepent-2-enedioate.

Molecular Properties

Compound Namediethyl 2-cyano-4-methylidenepent-2-enedioate
PubChem CID123187028
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Namediethyl 2-cyano-4-methylidenepent-2-enedioate
SMILESC=C(C=C(C#N)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C11H13NO4/c1-4-15-10(13)8(3)6-9(7-12)11(14)16-5-2/h6H,3-5H2,1-2H3
InChIKeyCBIFSKVGTKJSIC-UHFFFAOYSA-N
XLogP1.12
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2E)-2-cyano-4-methoxysulfonylpenta-2,4-dienoate
CID 89441085
ethyl (2E,4Z)-2-cyano-4-methyl-5-thiocyanatohepta-2,4-dienoate
CID 5373948
ethyl (E)-2-cyano-3-nitroprop-2-enoate
CID 21234990
ethyl (E)-2-cyano-3-diethoxyphosphorylprop-2-enoate
CID 5383980
ethyl (Z)-2-cyano-3-(1-methylcyclopropyl)prop-2-enoate
CID 68868890
diethyl (E,4E)-4-[amino(pyrrolidin-1-yl)methylidene]-2-cyanopent-2-enedioate
CID 14687156
(E,2S)-4-cyano-5-ethoxy-5-oxo-2-pyridin-1-ium-1-ylpent-3-enoic acid
CID 7832433
ethyl (E)-2-cyano-4-(4-methoxyphenyl)-4-oxobut-2-enoate
CID 13295310
ethyl (Z)-3-butylsulfanyl-2-cyanoprop-2-enoate
CID 88722486
ethyl (Z)-3-[bis(2-hydroxyethyl)amino]-2-cyanoprop-2-enoate
CID 5357629
ethyl 3-butylsulfanyl-2-cyanoprop-2-enoate
CID 71429427
ethyl (E)-2-cyano-3-(dimethylaminomethylideneamino)prop-2-enoate
CID 5285263

Frequently Asked Questions

What is the IUPAC name of diethyl 2-cyano-4-methylidenepent-2-enedioate?
The IUPAC name of diethyl 2-cyano-4-methylidenepent-2-enedioate (CID 123187028) is diethyl 2-cyano-4-methylidenepent-2-enedioate.
What is the SMILES notation for diethyl 2-cyano-4-methylidenepent-2-enedioate?
The canonical SMILES for diethyl 2-cyano-4-methylidenepent-2-enedioate is C=C(C=C(C#N)C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-cyano-4-methylidenepent-2-enedioate?
The InChIKey is CBIFSKVGTKJSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-4-15-10(13)8(3)6-9(7-12)11(14)16-5-2/h6H,3-5H2,1-2H3.
What are the key properties of diethyl 2-cyano-4-methylidenepent-2-enedioate?
diethyl 2-cyano-4-methylidenepent-2-enedioate has a molecular weight of 223.23 g/mol, XLogP of 1.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-cyano-4-methylidenepent-2-enedioate is sourced from PubChem (CID 123187028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).