ethyl N-nitrosocarbamate

C3H6N2O3 — CID 19911416

IUPACethyl N-nitrosocarbamate
SMILESCCOC(=O)NN=O
InChIInChI=1S/C3H6N2O3/c1-2-8-3(6)4-5-7/h2H2,1H3,(H,4,6,7)
InChIKeyUDFHWMDQDXRGCW-UHFFFAOYSA-N
MW118.09 g/mol
LogP0.41
Rot. Bonds2

About ethyl N-nitrosocarbamate

ethyl N-nitrosocarbamate (PubChem CID 19911416) has the molecular formula C3H6N2O3 and a molecular weight of 118.09 g/mol. Its IUPAC name is ethyl N-nitrosocarbamate.

Molecular Properties

Compound Nameethyl N-nitrosocarbamate
PubChem CID19911416
Molecular FormulaC3H6N2O3
Molecular Weight118.09 g/mol
Exact Mass118.04
IUPAC Nameethyl N-nitrosocarbamate
SMILESCCOC(=O)NN=O
InChIInChI=1S/C3H6N2O3/c1-2-8-3(6)4-5-7/h2H2,1H3,(H,4,6,7)
InChIKeyUDFHWMDQDXRGCW-UHFFFAOYSA-N
XLogP0.41
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.09
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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ethyl N-iodocarbamate
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CID 88818502
ethyl N-(2-hydroxyethenyl)carbamate
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Frequently Asked Questions

What is the IUPAC name of ethyl N-nitrosocarbamate?
The IUPAC name of ethyl N-nitrosocarbamate (CID 19911416) is ethyl N-nitrosocarbamate.
What is the SMILES notation for ethyl N-nitrosocarbamate?
The canonical SMILES for ethyl N-nitrosocarbamate is CCOC(=O)NN=O.
What is the InChIKey of ethyl N-nitrosocarbamate?
The InChIKey is UDFHWMDQDXRGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6N2O3/c1-2-8-3(6)4-5-7/h2H2,1H3,(H,4,6,7).
What are the key properties of ethyl N-nitrosocarbamate?
ethyl N-nitrosocarbamate has a molecular weight of 118.09 g/mol, XLogP of 0.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-nitrosocarbamate is sourced from PubChem (CID 19911416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).