ethyl N-iminocarbamate

C3H6N2O2 — CID 15451860

IUPACethyl N-iminocarbamate
SMILES[H]/N=N/C(=O)OCC
InChIInChI=1S/C3H6N2O2/c1-2-7-3(6)5-4/h4H,2H2,1H3/b5-4+
InChIKeyIFHGOTHCKOIDNK-SNAWJCMRSA-N
MW102.09 g/mol
LogP1.17
Rot. Bonds1

About ethyl N-iminocarbamate

ethyl N-iminocarbamate (PubChem CID 15451860) has the molecular formula C3H6N2O2 and a molecular weight of 102.09 g/mol. Its IUPAC name is ethyl N-iminocarbamate.

Molecular Properties

Compound Nameethyl N-iminocarbamate
PubChem CID15451860
Molecular FormulaC3H6N2O2
Molecular Weight102.09 g/mol
Exact Mass102.04
IUPAC Nameethyl N-iminocarbamate
SMILES[H]/N=N/C(=O)OCC
InChIInChI=1S/C3H6N2O2/c1-2-7-3(6)5-4/h4H,2H2,1H3/b5-4+
InChIKeyIFHGOTHCKOIDNK-SNAWJCMRSA-N
XLogP1.17
TPSA62.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.09
LogP ≤ 51.17
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-iminocarbamate?
The IUPAC name of ethyl N-iminocarbamate (CID 15451860) is ethyl N-iminocarbamate.
What is the SMILES notation for ethyl N-iminocarbamate?
The canonical SMILES for ethyl N-iminocarbamate is [H]/N=N/C(=O)OCC.
What is the InChIKey of ethyl N-iminocarbamate?
The InChIKey is IFHGOTHCKOIDNK-SNAWJCMRSA-N. The full InChI is InChI=1S/C3H6N2O2/c1-2-7-3(6)5-4/h4H,2H2,1H3/b5-4+.
What are the key properties of ethyl N-iminocarbamate?
ethyl N-iminocarbamate has a molecular weight of 102.09 g/mol, XLogP of 1.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-iminocarbamate is sourced from PubChem (CID 15451860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).