ethyl N-amino-N-isocyanatocarbamate

C4H7N3O3 — CID 88841207

IUPACethyl N-amino-N-isocyanatocarbamate
SMILESCCOC(=O)N(N)N=C=O
InChIInChI=1S/C4H7N3O3/c1-2-10-4(9)7(5)6-3-8/h2,5H2,1H3
InChIKeyXLADSJCSNUFJPR-UHFFFAOYSA-N
MW145.12 g/mol
LogP-0.43
Rot. Bonds2

About ethyl N-amino-N-isocyanatocarbamate

ethyl N-amino-N-isocyanatocarbamate (PubChem CID 88841207) has the molecular formula C4H7N3O3 and a molecular weight of 145.12 g/mol. Its IUPAC name is ethyl N-amino-N-isocyanatocarbamate.

Molecular Properties

Compound Nameethyl N-amino-N-isocyanatocarbamate
PubChem CID88841207
Molecular FormulaC4H7N3O3
Molecular Weight145.12 g/mol
Exact Mass145.05
IUPAC Nameethyl N-amino-N-isocyanatocarbamate
SMILESCCOC(=O)N(N)N=C=O
InChIInChI=1S/C4H7N3O3/c1-2-10-4(9)7(5)6-3-8/h2,5H2,1H3
InChIKeyXLADSJCSNUFJPR-UHFFFAOYSA-N
XLogP-0.43
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.12
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-amino-N-isocyanatocarbamate?
The IUPAC name of ethyl N-amino-N-isocyanatocarbamate (CID 88841207) is ethyl N-amino-N-isocyanatocarbamate.
What is the SMILES notation for ethyl N-amino-N-isocyanatocarbamate?
The canonical SMILES for ethyl N-amino-N-isocyanatocarbamate is CCOC(=O)N(N)N=C=O.
What is the InChIKey of ethyl N-amino-N-isocyanatocarbamate?
The InChIKey is XLADSJCSNUFJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N3O3/c1-2-10-4(9)7(5)6-3-8/h2,5H2,1H3.
What are the key properties of ethyl N-amino-N-isocyanatocarbamate?
ethyl N-amino-N-isocyanatocarbamate has a molecular weight of 145.12 g/mol, XLogP of -0.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-amino-N-isocyanatocarbamate is sourced from PubChem (CID 88841207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).