ethyl 2-(dicyanomethylideneamino)oxy-2-methylpropanoate

C9H11N3O3 — CID 19812269

IUPACethyl 2-(dicyanomethylideneamino)oxy-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)ON=C(C#N)C#N
InChIInChI=1S/C9H11N3O3/c1-4-14-8(13)9(2,3)15-12-7(5-10)6-11/h4H2,1-3H3
InChIKeyUOFDIXPGFSSUHU-UHFFFAOYSA-N
MW209.20 g/mol
LogP0.75
Rot. Bonds4

About ethyl 2-(dicyanomethylideneamino)oxy-2-methylpropanoate

ethyl 2-(dicyanomethylideneamino)oxy-2-methylpropanoate (PubChem CID 19812269) has the molecular formula C9H11N3O3 and a molecular weight of 209.20 g/mol. Its IUPAC name is ethyl 2-(dicyanomethylideneamino)oxy-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-(dicyanomethylideneamino)oxy-2-methylpropanoate
PubChem CID19812269
Molecular FormulaC9H11N3O3
Molecular Weight209.20 g/mol
Exact Mass209.08
IUPAC Nameethyl 2-(dicyanomethylideneamino)oxy-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)ON=C(C#N)C#N
InChIInChI=1S/C9H11N3O3/c1-4-14-8(13)9(2,3)15-12-7(5-10)6-11/h4H2,1-3H3
InChIKeyUOFDIXPGFSSUHU-UHFFFAOYSA-N
XLogP0.75
TPSA95.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(2-cyanoacetyl)oxy-2-methylpropanoate
CID 11344645
ethyl 2-chloro-2-methoxypropanoate
CID 139826833
ethyl (2S)-2-(cyanomethyl)-2-methylbutanoate
CID 155818706
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
diethyl (2S,3R)-2-cyano-3-hydroxy-2-methylbutanedioate
CID 101049290
ethyl 2-methyl-2-sulfinooxypropanoate
CID 118684426
ethyl 2-cyano-3-fluoro-2-hydroxy-3-methylpentanoate
CID 15648554
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
ethyl 2,2-bis(sulfanyl)propanoate
CID 88516276
diethyl 2,2-ditert-butylpropanedioate
CID 141391919
2,2-bis(2-cyanoethyl)propanedioic acid;diethyl 2,2-bis(2-cyanoethyl)propanedioate
CID 87552469
ethyl (E)-2-cyano-3-ethyl-2-methylpent-3-enoate
CID 5381816

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(dicyanomethylideneamino)oxy-2-methylpropanoate?
The IUPAC name of ethyl 2-(dicyanomethylideneamino)oxy-2-methylpropanoate (CID 19812269) is ethyl 2-(dicyanomethylideneamino)oxy-2-methylpropanoate.
What is the SMILES notation for ethyl 2-(dicyanomethylideneamino)oxy-2-methylpropanoate?
The canonical SMILES for ethyl 2-(dicyanomethylideneamino)oxy-2-methylpropanoate is CCOC(=O)C(C)(C)ON=C(C#N)C#N.
What is the InChIKey of ethyl 2-(dicyanomethylideneamino)oxy-2-methylpropanoate?
The InChIKey is UOFDIXPGFSSUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O3/c1-4-14-8(13)9(2,3)15-12-7(5-10)6-11/h4H2,1-3H3.
What are the key properties of ethyl 2-(dicyanomethylideneamino)oxy-2-methylpropanoate?
ethyl 2-(dicyanomethylideneamino)oxy-2-methylpropanoate has a molecular weight of 209.20 g/mol, XLogP of 0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(dicyanomethylideneamino)oxy-2-methylpropanoate is sourced from PubChem (CID 19812269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).