ethyl N,N-diaminocarbamate

C3H9N3O2 — CID 54365685

IUPACethyl N,N-diaminocarbamate
SMILESCCOC(=O)N(N)N
InChIInChI=1S/C3H9N3O2/c1-2-8-3(7)6(4)5/h2,4-5H2,1H3
InChIKeyUPPMLKIDVUPRKF-UHFFFAOYSA-N
MW119.12 g/mol
LogP-0.81
Rot. Bonds1

About ethyl N,N-diaminocarbamate

ethyl N,N-diaminocarbamate (PubChem CID 54365685) has the molecular formula C3H9N3O2 and a molecular weight of 119.12 g/mol. Its IUPAC name is ethyl N,N-diaminocarbamate.

Molecular Properties

Compound Nameethyl N,N-diaminocarbamate
PubChem CID54365685
Molecular FormulaC3H9N3O2
Molecular Weight119.12 g/mol
Exact Mass119.07
IUPAC Nameethyl N,N-diaminocarbamate
SMILESCCOC(=O)N(N)N
InChIInChI=1S/C3H9N3O2/c1-2-8-3(7)6(4)5/h2,4-5H2,1H3
InChIKeyUPPMLKIDVUPRKF-UHFFFAOYSA-N
XLogP-0.81
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.12
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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ethyl N-[2-[ethoxycarbonyl(ethyl)amino]ethyl]-N-ethylcarbamate
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ethoxycarbonyl(ethyl)carbamic acid
CID 54008560
ethyl N-bromo-N-carbamoylcarbamate
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Frequently Asked Questions

What is the IUPAC name of ethyl N,N-diaminocarbamate?
The IUPAC name of ethyl N,N-diaminocarbamate (CID 54365685) is ethyl N,N-diaminocarbamate.
What is the SMILES notation for ethyl N,N-diaminocarbamate?
The canonical SMILES for ethyl N,N-diaminocarbamate is CCOC(=O)N(N)N.
What is the InChIKey of ethyl N,N-diaminocarbamate?
The InChIKey is UPPMLKIDVUPRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9N3O2/c1-2-8-3(7)6(4)5/h2,4-5H2,1H3.
What are the key properties of ethyl N,N-diaminocarbamate?
ethyl N,N-diaminocarbamate has a molecular weight of 119.12 g/mol, XLogP of -0.81, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N,N-diaminocarbamate is sourced from PubChem (CID 54365685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).