ethyl carbamate;methanediimine

C4H9N3O2 — CID 18544251

IUPACethyl carbamate;methanediimine
SMILESCCOC(N)=O.N=C=N
InChIInChI=1S/C3H7NO2.CH2N2/c1-2-6-3(4)5;2-1-3/h2H2,1H3,(H2,4,5);2-3H
InChIKeyGVMGCUSRGWFNBT-UHFFFAOYSA-N
MW131.13 g/mol
LogP0.42
Rot. Bonds1

About ethyl carbamate;methanediimine

ethyl carbamate;methanediimine (PubChem CID 18544251) has the molecular formula C4H9N3O2 and a molecular weight of 131.13 g/mol. Its IUPAC name is ethyl carbamate;methanediimine.

Molecular Properties

Compound Nameethyl carbamate;methanediimine
PubChem CID18544251
Molecular FormulaC4H9N3O2
Molecular Weight131.13 g/mol
Exact Mass131.07
IUPAC Nameethyl carbamate;methanediimine
SMILESCCOC(N)=O.N=C=N
InChIInChI=1S/C3H7NO2.CH2N2/c1-2-6-3(4)5;2-1-3/h2H2,1H3,(H2,4,5);2-3H
InChIKeyGVMGCUSRGWFNBT-UHFFFAOYSA-N
XLogP0.42
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.13
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl carbamate;methanediimine?
The IUPAC name of ethyl carbamate;methanediimine (CID 18544251) is ethyl carbamate;methanediimine.
What is the SMILES notation for ethyl carbamate;methanediimine?
The canonical SMILES for ethyl carbamate;methanediimine is CCOC(N)=O.N=C=N.
What is the InChIKey of ethyl carbamate;methanediimine?
The InChIKey is GVMGCUSRGWFNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NO2.CH2N2/c1-2-6-3(4)5;2-1-3/h2H2,1H3,(H2,4,5);2-3H.
What are the key properties of ethyl carbamate;methanediimine?
ethyl carbamate;methanediimine has a molecular weight of 131.13 g/mol, XLogP of 0.42, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl carbamate;methanediimine is sourced from PubChem (CID 18544251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).