ethyl 4-cyano-5,5-dimethyl-2-oxofuran-3-carboxylate

C10H11NO4 — CID 15741842

IUPACethyl 4-cyano-5,5-dimethyl-2-oxofuran-3-carboxylate
SMILESCCOC(=O)C1=C(C#N)C(C)(C)OC1=O
InChIInChI=1S/C10H11NO4/c1-4-14-8(12)7-6(5-11)10(2,3)15-9(7)13/h4H2,1-3H3
InChIKeyLEAWKPJEWUMPMY-UHFFFAOYSA-N
MW209.20 g/mol
LogP0.71
Rot. Bonds2

About ethyl 4-cyano-5,5-dimethyl-2-oxofuran-3-carboxylate

ethyl 4-cyano-5,5-dimethyl-2-oxofuran-3-carboxylate (PubChem CID 15741842) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is ethyl 4-cyano-5,5-dimethyl-2-oxofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-5,5-dimethyl-2-oxofuran-3-carboxylate
PubChem CID15741842
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Nameethyl 4-cyano-5,5-dimethyl-2-oxofuran-3-carboxylate
SMILESCCOC(=O)C1=C(C#N)C(C)(C)OC1=O
InChIInChI=1S/C10H11NO4/c1-4-14-8(12)7-6(5-11)10(2,3)15-9(7)13/h4H2,1-3H3
InChIKeyLEAWKPJEWUMPMY-UHFFFAOYSA-N
XLogP0.71
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-methyl-4,5-dioxofuran-3-carboxylate
CID 116851671
ethyl 4-[(carbamothioylhydrazinylidene)methyl]-5,5-dimethyl-2-oxofuran-3-carboxylate
CID 3827320
tetraethyl 1,4-dihydropyrazine-2,3,5,6-tetracarboxylate
CID 154144676
ethyl 2-cyano-3-methoxybenzoate
CID 91882388
ethyl 2,2-dimethyl-4-oxo-6-phenyl-3H-pyran-5-carboxylate
CID 12525627
ethyl 6'-amino-5'-cyano-2',4-dimethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 11838705
ethyl 3-amino-2-methyl-5-oxo-2H-furan-4-carboxylate
CID 15721679
4,5,5-trimethyl-2-oxofuran-3-carbonitrile
CID 921316
diethyl (3S)-5-amino-4,4,6-tricyano-3-methylcyclohexa-1,5-diene-1,3-dicarboxylate
CID 51443837
ethyl 1-hydroxy-3-oxoindene-2-carboxylate
CID 54678237
ethyl 6-cyano-2,2-bis(trifluoromethyl)chromene-4-carboxylate
CID 139663405
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-5,5-dimethyl-2-oxofuran-3-carboxylate?
The IUPAC name of ethyl 4-cyano-5,5-dimethyl-2-oxofuran-3-carboxylate (CID 15741842) is ethyl 4-cyano-5,5-dimethyl-2-oxofuran-3-carboxylate.
What is the SMILES notation for ethyl 4-cyano-5,5-dimethyl-2-oxofuran-3-carboxylate?
The canonical SMILES for ethyl 4-cyano-5,5-dimethyl-2-oxofuran-3-carboxylate is CCOC(=O)C1=C(C#N)C(C)(C)OC1=O.
What is the InChIKey of ethyl 4-cyano-5,5-dimethyl-2-oxofuran-3-carboxylate?
The InChIKey is LEAWKPJEWUMPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4/c1-4-14-8(12)7-6(5-11)10(2,3)15-9(7)13/h4H2,1-3H3.
What are the key properties of ethyl 4-cyano-5,5-dimethyl-2-oxofuran-3-carboxylate?
ethyl 4-cyano-5,5-dimethyl-2-oxofuran-3-carboxylate has a molecular weight of 209.20 g/mol, XLogP of 0.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-5,5-dimethyl-2-oxofuran-3-carboxylate is sourced from PubChem (CID 15741842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).