ethyl N-(cyanomethylidene)carbamate

C5H6N2O2 — CID 141068867

IUPACethyl N-(cyanomethylidene)carbamate
SMILESCCOC(=O)N=CC#N
InChIInChI=1S/C5H6N2O2/c1-2-9-5(8)7-4-3-6/h4H,2H2,1H3
InChIKeyGJDLZNYSTJRFIG-UHFFFAOYSA-N
MW126.11 g/mol
LogP0.74
Rot. Bonds1

About ethyl N-(cyanomethylidene)carbamate

ethyl N-(cyanomethylidene)carbamate (PubChem CID 141068867) has the molecular formula C5H6N2O2 and a molecular weight of 126.11 g/mol. Its IUPAC name is ethyl N-(cyanomethylidene)carbamate.

Molecular Properties

Compound Nameethyl N-(cyanomethylidene)carbamate
PubChem CID141068867
Molecular FormulaC5H6N2O2
Molecular Weight126.11 g/mol
Exact Mass126.04
IUPAC Nameethyl N-(cyanomethylidene)carbamate
SMILESCCOC(=O)N=CC#N
InChIInChI=1S/C5H6N2O2/c1-2-9-5(8)7-4-3-6/h4H,2H2,1H3
InChIKeyGJDLZNYSTJRFIG-UHFFFAOYSA-N
XLogP0.74
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.11
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Aethyliden-Urethan
CID 56617959
ethyl N-(2-cyanoethylidene)carbamate
CID 90733859
[(1R)-1-(methylideneamino)ethyl] N-methylidenecarbamate
CID 163951089

Frequently Asked Questions

What is the IUPAC name of ethyl N-(cyanomethylidene)carbamate?
The IUPAC name of ethyl N-(cyanomethylidene)carbamate (CID 141068867) is ethyl N-(cyanomethylidene)carbamate.
What is the SMILES notation for ethyl N-(cyanomethylidene)carbamate?
The canonical SMILES for ethyl N-(cyanomethylidene)carbamate is CCOC(=O)N=CC#N.
What is the InChIKey of ethyl N-(cyanomethylidene)carbamate?
The InChIKey is GJDLZNYSTJRFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2/c1-2-9-5(8)7-4-3-6/h4H,2H2,1H3.
What are the key properties of ethyl N-(cyanomethylidene)carbamate?
ethyl N-(cyanomethylidene)carbamate has a molecular weight of 126.11 g/mol, XLogP of 0.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(cyanomethylidene)carbamate is sourced from PubChem (CID 141068867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).