ethyl 2-cyanoiminoacetate;hydrochloride

C5H7ClN2O2 — CID 141199778

IUPACethyl 2-cyanoiminoacetate;hydrochloride
SMILESCCOC(=O)/C=N/C#N.Cl
InChIInChI=1S/C5H6N2O2.ClH/c1-2-9-5(8)3-7-4-6;/h3H,2H2,1H3;1H/b7-3+;
InChIKeyRLTCEUDERUJRLA-CDQVLDCRSA-N
MW162.58 g/mol
LogP0.52
Rot. Bonds2

About ethyl 2-cyanoiminoacetate;hydrochloride

ethyl 2-cyanoiminoacetate;hydrochloride (PubChem CID 141199778) has the molecular formula C5H7ClN2O2 and a molecular weight of 162.58 g/mol. Its IUPAC name is ethyl 2-cyanoiminoacetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-cyanoiminoacetate;hydrochloride
PubChem CID141199778
Molecular FormulaC5H7ClN2O2
Molecular Weight162.58 g/mol
Exact Mass162.02
IUPAC Nameethyl 2-cyanoiminoacetate;hydrochloride
SMILESCCOC(=O)/C=N/C#N.Cl
InChIInChI=1S/C5H6N2O2.ClH/c1-2-9-5(8)3-7-4-6;/h3H,2H2,1H3;1H/b7-3+;
InChIKeyRLTCEUDERUJRLA-CDQVLDCRSA-N
XLogP0.52
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.58
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyanoiminoacetate;hydrochloride?
The IUPAC name of ethyl 2-cyanoiminoacetate;hydrochloride (CID 141199778) is ethyl 2-cyanoiminoacetate;hydrochloride.
What is the SMILES notation for ethyl 2-cyanoiminoacetate;hydrochloride?
The canonical SMILES for ethyl 2-cyanoiminoacetate;hydrochloride is CCOC(=O)/C=N/C#N.Cl.
What is the InChIKey of ethyl 2-cyanoiminoacetate;hydrochloride?
The InChIKey is RLTCEUDERUJRLA-CDQVLDCRSA-N. The full InChI is InChI=1S/C5H6N2O2.ClH/c1-2-9-5(8)3-7-4-6;/h3H,2H2,1H3;1H/b7-3+;.
What are the key properties of ethyl 2-cyanoiminoacetate;hydrochloride?
ethyl 2-cyanoiminoacetate;hydrochloride has a molecular weight of 162.58 g/mol, XLogP of 0.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyanoiminoacetate;hydrochloride is sourced from PubChem (CID 141199778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).