ethyl 2-cyano-2-(6-methoxy-2-oxo-1H-1,3,5-triazin-4-ylidene)acetate

C9H10N4O4 — CID 137183880

IUPACethyl 2-cyano-2-(6-methoxy-2-oxo-1H-1,3,5-triazin-4-ylidene)acetate
SMILESCCOC(=O)C(C#N)=C1N=C(OC)NC(=O)N1
InChIInChI=1S/C9H10N4O4/c1-3-17-7(14)5(4-10)6-11-8(15)13-9(12-6)16-2/h3H2,1-2H3,(H2,11,12,13,15)
InChIKeyDKXSORAFTMKEAX-UHFFFAOYSA-N
MW238.20 g/mol
LogP-0.40
Rot. Bonds2

About ethyl 2-cyano-2-(6-methoxy-2-oxo-1H-1,3,5-triazin-4-ylidene)acetate

ethyl 2-cyano-2-(6-methoxy-2-oxo-1H-1,3,5-triazin-4-ylidene)acetate (PubChem CID 137183880) has the molecular formula C9H10N4O4 and a molecular weight of 238.20 g/mol. Its IUPAC name is ethyl 2-cyano-2-(6-methoxy-2-oxo-1H-1,3,5-triazin-4-ylidene)acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-(6-methoxy-2-oxo-1H-1,3,5-triazin-4-ylidene)acetate
PubChem CID137183880
Molecular FormulaC9H10N4O4
Molecular Weight238.20 g/mol
Exact Mass238.07
IUPAC Nameethyl 2-cyano-2-(6-methoxy-2-oxo-1H-1,3,5-triazin-4-ylidene)acetate
SMILESCCOC(=O)C(C#N)=C1N=C(OC)NC(=O)N1
InChIInChI=1S/C9H10N4O4/c1-3-17-7(14)5(4-10)6-11-8(15)13-9(12-6)16-2/h3H2,1-2H3,(H2,11,12,13,15)
InChIKeyDKXSORAFTMKEAX-UHFFFAOYSA-N
XLogP-0.40
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

ethyl 2-cyano-2-[6-(1-cyano-2-ethoxy-2-oxoethylidene)-1,4,2,5-dithiadiazinan-3-ylidene]acetate
CID 4624992
ethyl 2-cyano-2-(3-methylcyclobutylidene)acetate
CID 130556761
ethyl (2Z)-2-cyano-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate
CID 10587231
ethyl (2Z)-2-cyano-2-(2,5-dioxo-1-propan-2-ylimidazolidin-4-ylidene)acetate
CID 15581817
ethyl (2E)-2-cyano-2-(1H-pyrimidin-6-ylidene)acetate
CID 12910401
ethyl (2Z)-2-cyano-2-(5-methyl-3-oxoisoindol-1-ylidene)acetate
CID 10445120
ethyl (2Z)-2-cyano-2-(6-oxaspiro[4.5]decan-9-ylidene)acetate
CID 138478802
ethyl (2E)-2-cyano-2-(1,3-thiazolidin-2-ylidene)acetate
CID 24971665
ethyl (2E)-2-cyano-2-(5-methyl-2-oxo-1H-indol-3-ylidene)acetate
CID 21159980
ethyl 2-cyano-2-(1-propylpiperidin-4-ylidene)acetate
CID 4050216
cyanic acid;ethyl 2-methylprop-2-enoate
CID 172737974
ethyl 2-cyano-2-(4-methyl-1,3-dithiol-2-ylidene)acetate
CID 54486361

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-(6-methoxy-2-oxo-1H-1,3,5-triazin-4-ylidene)acetate?
The IUPAC name of ethyl 2-cyano-2-(6-methoxy-2-oxo-1H-1,3,5-triazin-4-ylidene)acetate (CID 137183880) is ethyl 2-cyano-2-(6-methoxy-2-oxo-1H-1,3,5-triazin-4-ylidene)acetate.
What is the SMILES notation for ethyl 2-cyano-2-(6-methoxy-2-oxo-1H-1,3,5-triazin-4-ylidene)acetate?
The canonical SMILES for ethyl 2-cyano-2-(6-methoxy-2-oxo-1H-1,3,5-triazin-4-ylidene)acetate is CCOC(=O)C(C#N)=C1N=C(OC)NC(=O)N1.
What is the InChIKey of ethyl 2-cyano-2-(6-methoxy-2-oxo-1H-1,3,5-triazin-4-ylidene)acetate?
The InChIKey is DKXSORAFTMKEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O4/c1-3-17-7(14)5(4-10)6-11-8(15)13-9(12-6)16-2/h3H2,1-2H3,(H2,11,12,13,15).
What are the key properties of ethyl 2-cyano-2-(6-methoxy-2-oxo-1H-1,3,5-triazin-4-ylidene)acetate?
ethyl 2-cyano-2-(6-methoxy-2-oxo-1H-1,3,5-triazin-4-ylidene)acetate has a molecular weight of 238.20 g/mol, XLogP of -0.40, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-(6-methoxy-2-oxo-1H-1,3,5-triazin-4-ylidene)acetate is sourced from PubChem (CID 137183880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).