ethyl (2Z)-2-(1-cyano-2-methoxy-2-oxoethylidene)-1,3-oxazolidine-4-carboxylate

C10H12N2O5 — CID 134921326

IUPACethyl (2Z)-2-(1-cyano-2-methoxy-2-oxoethylidene)-1,3-oxazolidine-4-carboxylate
SMILESCCOC(=O)C1CO/C(=C(/C#N)C(=O)OC)N1
InChIInChI=1S/C10H12N2O5/c1-3-16-10(14)7-5-17-8(12-7)6(4-11)9(13)15-2/h7,12H,3,5H2,1-2H3/b8-6-
InChIKeyJWLJFZOTGNFNDY-VURMDHGXSA-N
MW240.21 g/mol
LogP-0.55
Rot. Bonds3

About ethyl (2Z)-2-(1-cyano-2-methoxy-2-oxoethylidene)-1,3-oxazolidine-4-carboxylate

ethyl (2Z)-2-(1-cyano-2-methoxy-2-oxoethylidene)-1,3-oxazolidine-4-carboxylate (PubChem CID 134921326) has the molecular formula C10H12N2O5 and a molecular weight of 240.21 g/mol. Its IUPAC name is ethyl (2Z)-2-(1-cyano-2-methoxy-2-oxoethylidene)-1,3-oxazolidine-4-carboxylate.

Molecular Properties

Compound Nameethyl (2Z)-2-(1-cyano-2-methoxy-2-oxoethylidene)-1,3-oxazolidine-4-carboxylate
PubChem CID134921326
Molecular FormulaC10H12N2O5
Molecular Weight240.21 g/mol
Exact Mass240.07
IUPAC Nameethyl (2Z)-2-(1-cyano-2-methoxy-2-oxoethylidene)-1,3-oxazolidine-4-carboxylate
SMILESCCOC(=O)C1CO/C(=C(/C#N)C(=O)OC)N1
InChIInChI=1S/C10H12N2O5/c1-3-16-10(14)7-5-17-8(12-7)6(4-11)9(13)15-2/h7,12H,3,5H2,1-2H3/b8-6-
InChIKeyJWLJFZOTGNFNDY-VURMDHGXSA-N
XLogP-0.55
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

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CID 13228037
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CID 84657317
ethyl 5-cyclopropylpyrazolidine-3-carboxylate
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ethyl 2-cyano-2-[6-(1-cyano-2-ethoxy-2-oxoethylidene)-1,4,2,5-dithiadiazinan-3-ylidene]acetate
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ethyl 8-hydroxy-5-oxo-2,3-dihydro-1H-4,1-benzoxazepine-2-carboxylate
CID 115073526
methyl (2E)-2-cyano-2-(3-methylcyclopent-2-en-1-ylidene)acetate
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ethyl (3Z)-3-(1-cyano-2-methoxy-2-oxoethylidene)-2-methoxy-2H-indole-1-carboxylate
CID 102400392
ethyl (E)-2-cyano-3-[(2E)-2-(1-cyano-2-methoxy-2-oxoethylidene)cyclooctyl]-3-methylsulfanylprop-2-enoate
CID 43835125

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-(1-cyano-2-methoxy-2-oxoethylidene)-1,3-oxazolidine-4-carboxylate?
The IUPAC name of ethyl (2Z)-2-(1-cyano-2-methoxy-2-oxoethylidene)-1,3-oxazolidine-4-carboxylate (CID 134921326) is ethyl (2Z)-2-(1-cyano-2-methoxy-2-oxoethylidene)-1,3-oxazolidine-4-carboxylate.
What is the SMILES notation for ethyl (2Z)-2-(1-cyano-2-methoxy-2-oxoethylidene)-1,3-oxazolidine-4-carboxylate?
The canonical SMILES for ethyl (2Z)-2-(1-cyano-2-methoxy-2-oxoethylidene)-1,3-oxazolidine-4-carboxylate is CCOC(=O)C1CO/C(=C(/C#N)C(=O)OC)N1.
What is the InChIKey of ethyl (2Z)-2-(1-cyano-2-methoxy-2-oxoethylidene)-1,3-oxazolidine-4-carboxylate?
The InChIKey is JWLJFZOTGNFNDY-VURMDHGXSA-N. The full InChI is InChI=1S/C10H12N2O5/c1-3-16-10(14)7-5-17-8(12-7)6(4-11)9(13)15-2/h7,12H,3,5H2,1-2H3/b8-6-.
What are the key properties of ethyl (2Z)-2-(1-cyano-2-methoxy-2-oxoethylidene)-1,3-oxazolidine-4-carboxylate?
ethyl (2Z)-2-(1-cyano-2-methoxy-2-oxoethylidene)-1,3-oxazolidine-4-carboxylate has a molecular weight of 240.21 g/mol, XLogP of -0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(1-cyano-2-methoxy-2-oxoethylidene)-1,3-oxazolidine-4-carboxylate is sourced from PubChem (CID 134921326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).