ethyl N-diazocarbamate

C3H5N3O2 — CID 11819065

IUPACethyl N-diazocarbamate
SMILESCCOC(=O)N=[N+]=[N-]
InChIInChI=1S/C3H5N3O2/c1-2-8-3(7)5-6-4/h2H2,1H3
InChIKeyHZAHPOBLARATTK-UHFFFAOYSA-N
MW115.09 g/mol
LogP1.45
Rot. Bonds1

About ethyl N-diazocarbamate

ethyl N-diazocarbamate (PubChem CID 11819065) has the molecular formula C3H5N3O2 and a molecular weight of 115.09 g/mol. Its IUPAC name is ethyl N-diazocarbamate.

Molecular Properties

Compound Nameethyl N-diazocarbamate
PubChem CID11819065
Molecular FormulaC3H5N3O2
Molecular Weight115.09 g/mol
Exact Mass115.04
IUPAC Nameethyl N-diazocarbamate
SMILESCCOC(=O)N=[N+]=[N-]
InChIInChI=1S/C3H5N3O2/c1-2-8-3(7)5-6-4/h2H2,1H3
InChIKeyHZAHPOBLARATTK-UHFFFAOYSA-N
XLogP1.45
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.09
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

Diethyl azodicarboxylate
CID 5462977
Diethyl azodicarboxylate, (Z)-
CID 5354216
ethyl N-ethoxycarbonyliminocarbamate
CID 220568
Azido(propoxy)methanone
CID 12202785
Butyl azidoformate
CID 12202786
methyl (NE)-N-ethoxycarbonyliminocarbamate
CID 13265970
Diazidourethane
CID 129762832
2-fluoroethyl N-diazocarbamate
CID 154161850
Carbonazidic acid, 1-methylethyl ester
CID 15155146
ethyl N-iminocarbamate
CID 15451860
2-methyl-2H-1,3,4-oxadiazol-5-one
CID 19957979
(E)-ethoxycarbonyliminocarbamic acid
CID 21584403

Frequently Asked Questions

What is the IUPAC name of ethyl N-diazocarbamate?
The IUPAC name of ethyl N-diazocarbamate (CID 11819065) is ethyl N-diazocarbamate.
What is the SMILES notation for ethyl N-diazocarbamate?
The canonical SMILES for ethyl N-diazocarbamate is CCOC(=O)N=[N+]=[N-].
What is the InChIKey of ethyl N-diazocarbamate?
The InChIKey is HZAHPOBLARATTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5N3O2/c1-2-8-3(7)5-6-4/h2H2,1H3.
What are the key properties of ethyl N-diazocarbamate?
ethyl N-diazocarbamate has a molecular weight of 115.09 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-diazocarbamate is sourced from PubChem (CID 11819065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).