ethyl 2-(chloromethylidene)-4,4-dicyano-3-methylbut-3-enoate

C10H9ClN2O2 — CID 76566029

IUPACethyl 2-(chloromethylidene)-4,4-dicyano-3-methylbut-3-enoate
SMILESCCOC(=O)C(=CCl)C(C)=C(C#N)C#N
InChIInChI=1S/C10H9ClN2O2/c1-3-15-10(14)9(4-11)7(2)8(5-12)6-13/h4H,3H2,1-2H3
InChIKeyHPDLQCDEXXZJOR-UHFFFAOYSA-N
MW224.65 g/mol
LogP2.04
Rot. Bonds3

About ethyl 2-(chloromethylidene)-4,4-dicyano-3-methylbut-3-enoate

ethyl 2-(chloromethylidene)-4,4-dicyano-3-methylbut-3-enoate (PubChem CID 76566029) has the molecular formula C10H9ClN2O2 and a molecular weight of 224.65 g/mol. Its IUPAC name is ethyl 2-(chloromethylidene)-4,4-dicyano-3-methylbut-3-enoate.

Molecular Properties

Compound Nameethyl 2-(chloromethylidene)-4,4-dicyano-3-methylbut-3-enoate
PubChem CID76566029
Molecular FormulaC10H9ClN2O2
Molecular Weight224.65 g/mol
Exact Mass224.04
IUPAC Nameethyl 2-(chloromethylidene)-4,4-dicyano-3-methylbut-3-enoate
SMILESCCOC(=O)C(=CCl)C(C)=C(C#N)C#N
InChIInChI=1S/C10H9ClN2O2/c1-3-15-10(14)9(4-11)7(2)8(5-12)6-13/h4H,3H2,1-2H3
InChIKeyHPDLQCDEXXZJOR-UHFFFAOYSA-N
XLogP2.04
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.65
LogP ≤ 52.04
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(chloromethylidene)-4,4,4-trifluoro-3-oxobutanoate
CID 76566031
ethyl 3,3-dicyano-2-hydroxyprop-2-enoate
CID 11859031
diethyl 2-(3-methylbut-2-enylidene)propanedioate
CID 10987948
ethyl (2E)-2-(hydroxymethylidene)-3-oxobutanoate
CID 11073689
ethyl (E)-2-cyano-3-methylpent-2-enoate
CID 3034577
ethyl 3,3-dicyano-2-(methylamino)prop-2-enoate
CID 12531499
ethyl (E)-2-acetylnon-2-en-4-ynoate
CID 102313886
acetylene;diethyl 2-ethylidenepropanedioate
CID 90822746
cyanic acid;ethyl 2-methylprop-2-enoate
CID 172737974
ethyl (2Z,4E)-2-cyano-5-(dimethylamino)-3-ethoxy-4-methylpenta-2,4-dienoate
CID 156715054
ethyl 2-chloro-2-oxoacetate;hydrate
CID 174430956
ethyl (2Z)-5-cyano-2-(hydroxymethylidene)-3-oxopent-4-enoate
CID 58713915

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(chloromethylidene)-4,4-dicyano-3-methylbut-3-enoate?
The IUPAC name of ethyl 2-(chloromethylidene)-4,4-dicyano-3-methylbut-3-enoate (CID 76566029) is ethyl 2-(chloromethylidene)-4,4-dicyano-3-methylbut-3-enoate.
What is the SMILES notation for ethyl 2-(chloromethylidene)-4,4-dicyano-3-methylbut-3-enoate?
The canonical SMILES for ethyl 2-(chloromethylidene)-4,4-dicyano-3-methylbut-3-enoate is CCOC(=O)C(=CCl)C(C)=C(C#N)C#N.
What is the InChIKey of ethyl 2-(chloromethylidene)-4,4-dicyano-3-methylbut-3-enoate?
The InChIKey is HPDLQCDEXXZJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O2/c1-3-15-10(14)9(4-11)7(2)8(5-12)6-13/h4H,3H2,1-2H3.
What are the key properties of ethyl 2-(chloromethylidene)-4,4-dicyano-3-methylbut-3-enoate?
ethyl 2-(chloromethylidene)-4,4-dicyano-3-methylbut-3-enoate has a molecular weight of 224.65 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(chloromethylidene)-4,4-dicyano-3-methylbut-3-enoate is sourced from PubChem (CID 76566029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).