ethyl (2E)-2-cyano-2-(6-oxo-2-pyridin-2-yl-4H-1,3,4-oxadiazin-5-ylidene)acetate

C13H10N4O4 — CID 177442976

IUPACethyl (2E)-2-cyano-2-(6-oxo-2-pyridin-2-yl-4H-1,3,4-oxadiazin-5-ylidene)acetate
SMILESCCOC(=O)/C(C#N)=C1/NN=C(c2ccccn2)OC1=O
InChIInChI=1S/C13H10N4O4/c1-2-20-12(18)8(7-14)10-13(19)21-11(17-16-10)9-5-3-4-6-15-9/h3-6,16H,2H2,1H3/b10-8+
InChIKeyPNOUUHOYEXKGBQ-CSKARUKUSA-N
MW286.25 g/mol
LogP0.23
Rot. Bonds3

About ethyl (2E)-2-cyano-2-(6-oxo-2-pyridin-2-yl-4H-1,3,4-oxadiazin-5-ylidene)acetate

ethyl (2E)-2-cyano-2-(6-oxo-2-pyridin-2-yl-4H-1,3,4-oxadiazin-5-ylidene)acetate (PubChem CID 177442976) has the molecular formula C13H10N4O4 and a molecular weight of 286.25 g/mol. Its IUPAC name is ethyl (2E)-2-cyano-2-(6-oxo-2-pyridin-2-yl-4H-1,3,4-oxadiazin-5-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-cyano-2-(6-oxo-2-pyridin-2-yl-4H-1,3,4-oxadiazin-5-ylidene)acetate
PubChem CID177442976
Molecular FormulaC13H10N4O4
Molecular Weight286.25 g/mol
Exact Mass286.07
IUPAC Nameethyl (2E)-2-cyano-2-(6-oxo-2-pyridin-2-yl-4H-1,3,4-oxadiazin-5-ylidene)acetate
SMILESCCOC(=O)/C(C#N)=C1/NN=C(c2ccccn2)OC1=O
InChIInChI=1S/C13H10N4O4/c1-2-20-12(18)8(7-14)10-13(19)21-11(17-16-10)9-5-3-4-6-15-9/h3-6,16H,2H2,1H3/b10-8+
InChIKeyPNOUUHOYEXKGBQ-CSKARUKUSA-N
XLogP0.23
TPSA113.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (2E)-2-cyano-2-(6-oxo-2-pyridin-2-yl-4H-1,3,4-oxadiazin-5-ylidene)acetate with MolForge

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Related Compounds

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ethyl 2-cyano-2-(1H-quinazolin-4-ylidene)acetate
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ethyl (2E)-2-cyano-2-(1H-quinolin-2-ylidene)acetate
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CID 78385752

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-cyano-2-(6-oxo-2-pyridin-2-yl-4H-1,3,4-oxadiazin-5-ylidene)acetate?
The IUPAC name of ethyl (2E)-2-cyano-2-(6-oxo-2-pyridin-2-yl-4H-1,3,4-oxadiazin-5-ylidene)acetate (CID 177442976) is ethyl (2E)-2-cyano-2-(6-oxo-2-pyridin-2-yl-4H-1,3,4-oxadiazin-5-ylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-cyano-2-(6-oxo-2-pyridin-2-yl-4H-1,3,4-oxadiazin-5-ylidene)acetate?
The canonical SMILES for ethyl (2E)-2-cyano-2-(6-oxo-2-pyridin-2-yl-4H-1,3,4-oxadiazin-5-ylidene)acetate is CCOC(=O)/C(C#N)=C1/NN=C(c2ccccn2)OC1=O.
What is the InChIKey of ethyl (2E)-2-cyano-2-(6-oxo-2-pyridin-2-yl-4H-1,3,4-oxadiazin-5-ylidene)acetate?
The InChIKey is PNOUUHOYEXKGBQ-CSKARUKUSA-N. The full InChI is InChI=1S/C13H10N4O4/c1-2-20-12(18)8(7-14)10-13(19)21-11(17-16-10)9-5-3-4-6-15-9/h3-6,16H,2H2,1H3/b10-8+.
What are the key properties of ethyl (2E)-2-cyano-2-(6-oxo-2-pyridin-2-yl-4H-1,3,4-oxadiazin-5-ylidene)acetate?
ethyl (2E)-2-cyano-2-(6-oxo-2-pyridin-2-yl-4H-1,3,4-oxadiazin-5-ylidene)acetate has a molecular weight of 286.25 g/mol, XLogP of 0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-cyano-2-(6-oxo-2-pyridin-2-yl-4H-1,3,4-oxadiazin-5-ylidene)acetate is sourced from PubChem (CID 177442976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).