ethyl N-carbamoyliminocarbamate

C4H7N3O3 — CID 158260116

IUPACethyl N-carbamoyliminocarbamate
SMILESCCOC(=O)N=NC(N)=O
InChIInChI=1S/C4H7N3O3/c1-2-10-4(9)7-6-3(5)8/h2H2,1H3,(H2,5,8)
InChIKeyHWODCAFZKZCUAX-UHFFFAOYSA-N
MW145.12 g/mol
LogP0.67
Rot. Bonds1

About ethyl N-carbamoyliminocarbamate

ethyl N-carbamoyliminocarbamate (PubChem CID 158260116) has the molecular formula C4H7N3O3 and a molecular weight of 145.12 g/mol. Its IUPAC name is ethyl N-carbamoyliminocarbamate.

Molecular Properties

Compound Nameethyl N-carbamoyliminocarbamate
PubChem CID158260116
Molecular FormulaC4H7N3O3
Molecular Weight145.12 g/mol
Exact Mass145.05
IUPAC Nameethyl N-carbamoyliminocarbamate
SMILESCCOC(=O)N=NC(N)=O
InChIInChI=1S/C4H7N3O3/c1-2-10-4(9)7-6-3(5)8/h2H2,1H3,(H2,5,8)
InChIKeyHWODCAFZKZCUAX-UHFFFAOYSA-N
XLogP0.67
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.12
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-carbamoyliminocarbamate?
The IUPAC name of ethyl N-carbamoyliminocarbamate (CID 158260116) is ethyl N-carbamoyliminocarbamate.
What is the SMILES notation for ethyl N-carbamoyliminocarbamate?
The canonical SMILES for ethyl N-carbamoyliminocarbamate is CCOC(=O)N=NC(N)=O.
What is the InChIKey of ethyl N-carbamoyliminocarbamate?
The InChIKey is HWODCAFZKZCUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N3O3/c1-2-10-4(9)7-6-3(5)8/h2H2,1H3,(H2,5,8).
What are the key properties of ethyl N-carbamoyliminocarbamate?
ethyl N-carbamoyliminocarbamate has a molecular weight of 145.12 g/mol, XLogP of 0.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-carbamoyliminocarbamate is sourced from PubChem (CID 158260116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).