ethyl 2-(2,2-dicyanoethylideneamino)acetate

C8H9N3O2 — CID 7018201

IUPACethyl 2-(2,2-dicyanoethylideneamino)acetate
SMILESCCOC(=O)C/N=C/C(C#N)C#N
InChIInChI=1S/C8H9N3O2/c1-2-13-8(12)6-11-5-7(3-9)4-10/h5,7H,2,6H2,1H3/b11-5+
InChIKeyFDUPRMNWNZLXJQ-VZUCSPMQSA-N
MW179.18 g/mol
LogP0.28
Rot. Bonds4

About ethyl 2-(2,2-dicyanoethylideneamino)acetate

ethyl 2-(2,2-dicyanoethylideneamino)acetate (PubChem CID 7018201) has the molecular formula C8H9N3O2 and a molecular weight of 179.18 g/mol. Its IUPAC name is ethyl 2-(2,2-dicyanoethylideneamino)acetate.

Molecular Properties

Compound Nameethyl 2-(2,2-dicyanoethylideneamino)acetate
PubChem CID7018201
Molecular FormulaC8H9N3O2
Molecular Weight179.18 g/mol
Exact Mass179.07
IUPAC Nameethyl 2-(2,2-dicyanoethylideneamino)acetate
SMILESCCOC(=O)C/N=C/C(C#N)C#N
InChIInChI=1S/C8H9N3O2/c1-2-13-8(12)6-11-5-7(3-9)4-10/h5,7H,2,6H2,1H3/b11-5+
InChIKeyFDUPRMNWNZLXJQ-VZUCSPMQSA-N
XLogP0.28
TPSA86.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-(2-methylpropylideneamino)acetate
CID 20221994
Ethyl 2-(2-cyanoethylideneamino)acetate
CID 53811266
Ethyl 2-cyano-3-(cyanomethylimino)propanoate
CID 123269444
2-[(3-Imino-2-methylpropylidene)amino]ethyl acetate
CID 123303702
2,2-Dicyanoethylidene-(2-ethoxy-2-oxoethyl)azanium
CID 7018200
ethyl (2R)-2-cyano-3-(cyclopropylmethylimino)propanoate
CID 7176973
ethyl (2S)-2-cyano-3-(2-methoxy-2-oxoethyl)iminopropanoate
CID 8811431
ethyl (2S)-2-cyano-3-[(2S)-1-methoxypropan-2-yl]iminopropanoate
CID 8811556
ethyl (2S)-2-cyano-3-[(2R)-1-methoxypropan-2-yl]iminopropanoate
CID 8811557
ethyl (2S)-2-cyano-3-[(2S)-1-methoxy-1-oxopropan-2-yl]iminopropanoate
CID 8811904
Ethyl (E)-N-butylideneglycinate
CID 45082233
N-(2-ethoxy-2-oxoethyl)-2-methylpropan-1-imine oxide
CID 177441007

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,2-dicyanoethylideneamino)acetate?
The IUPAC name of ethyl 2-(2,2-dicyanoethylideneamino)acetate (CID 7018201) is ethyl 2-(2,2-dicyanoethylideneamino)acetate.
What is the SMILES notation for ethyl 2-(2,2-dicyanoethylideneamino)acetate?
The canonical SMILES for ethyl 2-(2,2-dicyanoethylideneamino)acetate is CCOC(=O)C/N=C/C(C#N)C#N.
What is the InChIKey of ethyl 2-(2,2-dicyanoethylideneamino)acetate?
The InChIKey is FDUPRMNWNZLXJQ-VZUCSPMQSA-N. The full InChI is InChI=1S/C8H9N3O2/c1-2-13-8(12)6-11-5-7(3-9)4-10/h5,7H,2,6H2,1H3/b11-5+.
What are the key properties of ethyl 2-(2,2-dicyanoethylideneamino)acetate?
ethyl 2-(2,2-dicyanoethylideneamino)acetate has a molecular weight of 179.18 g/mol, XLogP of 0.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,2-dicyanoethylideneamino)acetate is sourced from PubChem (CID 7018201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).