ethyl 2-cyano-3-(cyanomethylimino)propanoate

C8H9N3O2 — CID 123269444

IUPACethyl 2-cyano-3-(cyanomethylimino)propanoate
SMILESCCOC(=O)C(C#N)/C=N/CC#N
InChIInChI=1S/C8H9N3O2/c1-2-13-8(12)7(5-10)6-11-4-3-9/h6-7H,2,4H2,1H3/b11-6+
InChIKeyXWGMUKTUKXCAGB-IZZDOVSWSA-N
MW179.18 g/mol
LogP0.28
Rot. Bonds4

About ethyl 2-cyano-3-(cyanomethylimino)propanoate

ethyl 2-cyano-3-(cyanomethylimino)propanoate (PubChem CID 123269444) has the molecular formula C8H9N3O2 and a molecular weight of 179.18 g/mol. Its IUPAC name is ethyl 2-cyano-3-(cyanomethylimino)propanoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-(cyanomethylimino)propanoate
PubChem CID123269444
Molecular FormulaC8H9N3O2
Molecular Weight179.18 g/mol
Exact Mass179.07
IUPAC Nameethyl 2-cyano-3-(cyanomethylimino)propanoate
SMILESCCOC(=O)C(C#N)/C=N/CC#N
InChIInChI=1S/C8H9N3O2/c1-2-13-8(12)7(5-10)6-11-4-3-9/h6-7H,2,4H2,1H3/b11-6+
InChIKeyXWGMUKTUKXCAGB-IZZDOVSWSA-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': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Butyl 2-cyano-3-iminopropanoate
CID 53970772
2-Methylpropyl 2-cyano-3-iminopropanoate
CID 54119748
2-Cyanoethyl 3-(2-methylpropylimino)butanoate
CID 54189827
Ethyl 2-methyl-3-methyliminopropanoate
CID 57007445
2-Cyanoethyl 2,2-dimethylimidazole-4-carboxylate
CID 57057750
Ethyl 3-butylimino-2-methylpropanoate
CID 57183521
Ethyl 3-ethylimino-2-methylpropanoate
CID 57236198
Ethyl 2-methyl-3-propyliminopropanoate
CID 57319007
Ethyl 2-cyano-3-iminopropanoate
CID 78443559
Ethyl 2-methyl-3-(2-methylpropylimino)propanoate
CID 90742363
Ethyl 2-(butyliminomethyl)-3-cyanoiminopropanoate
CID 90830124
Ethyl 3-acetylimino-2-methylpropanoate
CID 143428373

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-(cyanomethylimino)propanoate?
The IUPAC name of ethyl 2-cyano-3-(cyanomethylimino)propanoate (CID 123269444) is ethyl 2-cyano-3-(cyanomethylimino)propanoate.
What is the SMILES notation for ethyl 2-cyano-3-(cyanomethylimino)propanoate?
The canonical SMILES for ethyl 2-cyano-3-(cyanomethylimino)propanoate is CCOC(=O)C(C#N)/C=N/CC#N.
What is the InChIKey of ethyl 2-cyano-3-(cyanomethylimino)propanoate?
The InChIKey is XWGMUKTUKXCAGB-IZZDOVSWSA-N. The full InChI is InChI=1S/C8H9N3O2/c1-2-13-8(12)7(5-10)6-11-4-3-9/h6-7H,2,4H2,1H3/b11-6+.
What are the key properties of ethyl 2-cyano-3-(cyanomethylimino)propanoate?
ethyl 2-cyano-3-(cyanomethylimino)propanoate 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-cyano-3-(cyanomethylimino)propanoate is sourced from PubChem (CID 123269444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).