ethoxy N'-cyanocarbamimidate

C4H7N3O2 — CID 175980357

IUPACethoxy N'-cyanocarbamimidate
SMILESCCOO/C(N)=N\C#N
InChIInChI=1S/C4H7N3O2/c1-2-8-9-4(6)7-3-5/h2H2,1H3,(H2,6,7)
InChIKeyJIHKOVWKCAVGOA-UHFFFAOYSA-N
MW129.12 g/mol
LogP-0.25
Rot. Bonds2

About ethoxy N'-cyanocarbamimidate

ethoxy N'-cyanocarbamimidate (PubChem CID 175980357) has the molecular formula C4H7N3O2 and a molecular weight of 129.12 g/mol. Its IUPAC name is ethoxy N'-cyanocarbamimidate.

Molecular Properties

Compound Nameethoxy N'-cyanocarbamimidate
PubChem CID175980357
Molecular FormulaC4H7N3O2
Molecular Weight129.12 g/mol
Exact Mass129.05
IUPAC Nameethoxy N'-cyanocarbamimidate
SMILESCCOO/C(N)=N\C#N
InChIInChI=1S/C4H7N3O2/c1-2-8-9-4(6)7-3-5/h2H2,1H3,(H2,6,7)
InChIKeyJIHKOVWKCAVGOA-UHFFFAOYSA-N
XLogP-0.25
TPSA80.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.12
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

methyl N'-cyanocarbamimidate
CID 15646036
2-((15N)azanylidyne(113C)methyl)(13C)guanidine
CID 172880658
ethyl N-cyano-3,3,3-trifluoropropanimidate
CID 88950981
CID 87768298
CID 87768298
azane;2-cyanoguanidine
CID 21470607
ethyl N-cyano-4-hydroxybenzenecarboximidate
CID 137211693
N',2-dicyanoethanimidamide
CID 10996981
bis(methylsulfanyl)methylidenecyanamide;propane
CID 155718770
benzene;2-cyanoguanidine
CID 174939273
2-cyano-1-[(N'-cyanocarbamimidoyl)amino]guanidine
CID 91179638
bis(2-cyanoguanidine);cyclohexane
CID 23431649
magnesium;ethoxy ethyl carbonate;hydride
CID 173249184

Frequently Asked Questions

What is the IUPAC name of ethoxy N'-cyanocarbamimidate?
The IUPAC name of ethoxy N'-cyanocarbamimidate (CID 175980357) is ethoxy N'-cyanocarbamimidate.
What is the SMILES notation for ethoxy N'-cyanocarbamimidate?
The canonical SMILES for ethoxy N'-cyanocarbamimidate is CCOO/C(N)=N\C#N.
What is the InChIKey of ethoxy N'-cyanocarbamimidate?
The InChIKey is JIHKOVWKCAVGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N3O2/c1-2-8-9-4(6)7-3-5/h2H2,1H3,(H2,6,7).
What are the key properties of ethoxy N'-cyanocarbamimidate?
ethoxy N'-cyanocarbamimidate has a molecular weight of 129.12 g/mol, XLogP of -0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxy N'-cyanocarbamimidate is sourced from PubChem (CID 175980357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).