ethyl 2-cyanoiminoacetate

C5H6N2O2 — CID 141199779

IUPACethyl 2-cyanoiminoacetate
SMILESCCOC(=O)/C=N/C#N
InChIInChI=1S/C5H6N2O2/c1-2-9-5(8)3-7-4-6/h3H,2H2,1H3/b7-3+
InChIKeyKHQSMQNMOCIBKT-XVNBXDOJSA-N
MW126.11 g/mol
LogP0.10
Rot. Bonds2

About ethyl 2-cyanoiminoacetate

ethyl 2-cyanoiminoacetate (PubChem CID 141199779) has the molecular formula C5H6N2O2 and a molecular weight of 126.11 g/mol. Its IUPAC name is ethyl 2-cyanoiminoacetate.

Molecular Properties

Compound Nameethyl 2-cyanoiminoacetate
PubChem CID141199779
Molecular FormulaC5H6N2O2
Molecular Weight126.11 g/mol
Exact Mass126.04
IUPAC Nameethyl 2-cyanoiminoacetate
SMILESCCOC(=O)/C=N/C#N
InChIInChI=1S/C5H6N2O2/c1-2-9-5(8)3-7-4-6/h3H,2H2,1H3/b7-3+
InChIKeyKHQSMQNMOCIBKT-XVNBXDOJSA-N
XLogP0.10
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.11
LogP ≤ 50.10
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?
The IUPAC name of ethyl 2-cyanoiminoacetate (CID 141199779) is ethyl 2-cyanoiminoacetate.
What is the SMILES notation for ethyl 2-cyanoiminoacetate?
The canonical SMILES for ethyl 2-cyanoiminoacetate is CCOC(=O)/C=N/C#N.
What is the InChIKey of ethyl 2-cyanoiminoacetate?
The InChIKey is KHQSMQNMOCIBKT-XVNBXDOJSA-N. The full InChI is InChI=1S/C5H6N2O2/c1-2-9-5(8)3-7-4-6/h3H,2H2,1H3/b7-3+.
What are the key properties of ethyl 2-cyanoiminoacetate?
ethyl 2-cyanoiminoacetate has a molecular weight of 126.11 g/mol, XLogP of 0.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyanoiminoacetate is sourced from PubChem (CID 141199779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).