ethyl (2Z)-5-cyano-2-(hydroxymethylidene)-3-oxopent-4-enoate

C9H9NO4 — CID 58713915

IUPACethyl (2Z)-5-cyano-2-(hydroxymethylidene)-3-oxopent-4-enoate
SMILESCCOC(=O)/C(=C\O)C(=O)C=CC#N
InChIInChI=1S/C9H9NO4/c1-2-14-9(13)7(6-11)8(12)4-3-5-10/h3-4,6,11H,2H2,1H3/b4-3?,7-6-
InChIKeyHMKQVMATLNLKAJ-JZATWXMZSA-N
MW195.17 g/mol
LogP0.64
Rot. Bonds4

About ethyl (2Z)-5-cyano-2-(hydroxymethylidene)-3-oxopent-4-enoate

ethyl (2Z)-5-cyano-2-(hydroxymethylidene)-3-oxopent-4-enoate (PubChem CID 58713915) has the molecular formula C9H9NO4 and a molecular weight of 195.17 g/mol. Its IUPAC name is ethyl (2Z)-5-cyano-2-(hydroxymethylidene)-3-oxopent-4-enoate.

Molecular Properties

Compound Nameethyl (2Z)-5-cyano-2-(hydroxymethylidene)-3-oxopent-4-enoate
PubChem CID58713915
Molecular FormulaC9H9NO4
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Nameethyl (2Z)-5-cyano-2-(hydroxymethylidene)-3-oxopent-4-enoate
SMILESCCOC(=O)/C(=C\O)C(=O)C=CC#N
InChIInChI=1S/C9H9NO4/c1-2-14-9(13)7(6-11)8(12)4-3-5-10/h3-4,6,11H,2H2,1H3/b4-3?,7-6-
InChIKeyHMKQVMATLNLKAJ-JZATWXMZSA-N
XLogP0.64
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E)-2-(hydroxymethylidene)-3-oxobutanoate
CID 11073689
ethyl 5-cyano-3-methylpenta-2,4-dienoate
CID 173426416
(2-ethoxy-2-oxoethyl) 3-cyanoprop-2-enoate
CID 118412624
ethyl (2E)-2-(hydroxymethylidene)-4-methylsulfanyl-3-oxobutanoate
CID 21059172
acetylene;diethyl 2-ethylidenepropanedioate
CID 90822746
ethyl 2-(chloromethylidene)-4,4-dicyano-3-methylbut-3-enoate
CID 76566029
1-O,1-O-diethyl 2-O-methyl ethene-1,1,2-tricarboxylate
CID 12574374
1,1-dichloroethene;ethyl 4-cyano-2-methylidenebut-3-enoate;methyl prop-2-enoate;prop-2-enoic acid
CID 173357948
ethyl (E)-2-(cyclohexanecarbonyl)-3-hydroxyprop-2-enoate
CID 22887569
diethyl 2-(methoxymethylidene)propanedioate
CID 3016162
diethyl 2-ethylidene-3-oxobutanedioate
CID 123295779
diethyl 2-(3-methylbut-2-enylidene)propanedioate
CID 10987948

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-5-cyano-2-(hydroxymethylidene)-3-oxopent-4-enoate?
The IUPAC name of ethyl (2Z)-5-cyano-2-(hydroxymethylidene)-3-oxopent-4-enoate (CID 58713915) is ethyl (2Z)-5-cyano-2-(hydroxymethylidene)-3-oxopent-4-enoate.
What is the SMILES notation for ethyl (2Z)-5-cyano-2-(hydroxymethylidene)-3-oxopent-4-enoate?
The canonical SMILES for ethyl (2Z)-5-cyano-2-(hydroxymethylidene)-3-oxopent-4-enoate is CCOC(=O)/C(=C\O)C(=O)C=CC#N.
What is the InChIKey of ethyl (2Z)-5-cyano-2-(hydroxymethylidene)-3-oxopent-4-enoate?
The InChIKey is HMKQVMATLNLKAJ-JZATWXMZSA-N. The full InChI is InChI=1S/C9H9NO4/c1-2-14-9(13)7(6-11)8(12)4-3-5-10/h3-4,6,11H,2H2,1H3/b4-3?,7-6-.
What are the key properties of ethyl (2Z)-5-cyano-2-(hydroxymethylidene)-3-oxopent-4-enoate?
ethyl (2Z)-5-cyano-2-(hydroxymethylidene)-3-oxopent-4-enoate has a molecular weight of 195.17 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-5-cyano-2-(hydroxymethylidene)-3-oxopent-4-enoate is sourced from PubChem (CID 58713915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).