ethyl (2Z)-2-cyano-2-[(3E)-3-(dimethylaminomethylidene)oxolan-2-ylidene]acetate

C12H16N2O3 — CID 12885972

IUPACethyl (2Z)-2-cyano-2-[(3E)-3-(dimethylaminomethylidene)oxolan-2-ylidene]acetate
SMILESCCOC(=O)/C(C#N)=C1\OCC\C1=C/N(C)C
InChIInChI=1S/C12H16N2O3/c1-4-16-12(15)10(7-13)11-9(5-6-17-11)8-14(2)3/h8H,4-6H2,1-3H3/b9-8+,11-10-
InChIKeyFVFWCYKNWRVVKP-OCBXPSTGSA-N
MW236.27 g/mol
LogP1.19
Rot. Bonds3

About ethyl (2Z)-2-cyano-2-[(3E)-3-(dimethylaminomethylidene)oxolan-2-ylidene]acetate

ethyl (2Z)-2-cyano-2-[(3E)-3-(dimethylaminomethylidene)oxolan-2-ylidene]acetate (PubChem CID 12885972) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is ethyl (2Z)-2-cyano-2-[(3E)-3-(dimethylaminomethylidene)oxolan-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-cyano-2-[(3E)-3-(dimethylaminomethylidene)oxolan-2-ylidene]acetate
PubChem CID12885972
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Nameethyl (2Z)-2-cyano-2-[(3E)-3-(dimethylaminomethylidene)oxolan-2-ylidene]acetate
SMILESCCOC(=O)/C(C#N)=C1\OCC\C1=C/N(C)C
InChIInChI=1S/C12H16N2O3/c1-4-16-12(15)10(7-13)11-9(5-6-17-11)8-14(2)3/h8H,4-6H2,1-3H3/b9-8+,11-10-
InChIKeyFVFWCYKNWRVVKP-OCBXPSTGSA-N
XLogP1.19
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.19
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'}

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Related Compounds

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ethyl 2-cyano-2-[2,3-di(piperidin-1-yl)cycloprop-2-en-1-ylidene]acetate
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ethyl 2-cyano-2-(1-propylpiperidin-4-ylidene)acetate
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ethyl (2E)-2-cyano-2-[(2R)-2-methylcyclohexylidene]acetate
CID 92959303
ethyl 2-cyano-2-[6-(1-cyano-2-ethoxy-2-oxoethylidene)-1,4,2,5-dithiadiazinan-3-ylidene]acetate
CID 4624992
methyl 4-[[2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-[(4-methoxycarbonylphenyl)methylidene]cyclopentylidene]methyl]benzoate
CID 4088490
methyl 4-[[(3Z)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-[(4-methoxycarbonylphenyl)methylidene]cyclopentylidene]methyl]benzoate
CID 84583189
ethyl 2-cyano-2-[(2R,5R)-1,2,5-trimethylpiperidin-4-ylidene]acetate
CID 11869551
ethyl (2E)-2-cyano-2-(1,3-thiazolidin-2-ylidene)acetate
CID 24971665

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-cyano-2-[(3E)-3-(dimethylaminomethylidene)oxolan-2-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-cyano-2-[(3E)-3-(dimethylaminomethylidene)oxolan-2-ylidene]acetate (CID 12885972) is ethyl (2Z)-2-cyano-2-[(3E)-3-(dimethylaminomethylidene)oxolan-2-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-cyano-2-[(3E)-3-(dimethylaminomethylidene)oxolan-2-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-cyano-2-[(3E)-3-(dimethylaminomethylidene)oxolan-2-ylidene]acetate is CCOC(=O)/C(C#N)=C1\OCC\C1=C/N(C)C.
What is the InChIKey of ethyl (2Z)-2-cyano-2-[(3E)-3-(dimethylaminomethylidene)oxolan-2-ylidene]acetate?
The InChIKey is FVFWCYKNWRVVKP-OCBXPSTGSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-4-16-12(15)10(7-13)11-9(5-6-17-11)8-14(2)3/h8H,4-6H2,1-3H3/b9-8+,11-10-.
What are the key properties of ethyl (2Z)-2-cyano-2-[(3E)-3-(dimethylaminomethylidene)oxolan-2-ylidene]acetate?
ethyl (2Z)-2-cyano-2-[(3E)-3-(dimethylaminomethylidene)oxolan-2-ylidene]acetate has a molecular weight of 236.27 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-cyano-2-[(3E)-3-(dimethylaminomethylidene)oxolan-2-ylidene]acetate is sourced from PubChem (CID 12885972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).