ethyl N-(2-chloroethylideneamino)carbamate

C5H9ClN2O2 — CID 3017310

IUPACethyl N-(2-chloroethylideneamino)carbamate
SMILESCCOC(=O)NN=CCCl
InChIInChI=1S/C5H9ClN2O2/c1-2-10-5(9)8-7-4-3-6/h4H,2-3H2,1H3,(H,8,9)
InChIKeyMOGRANVSCOEDEG-UHFFFAOYSA-N
MW164.59 g/mol
LogP0.96
Rot. Bonds3

About ethyl N-(2-chloroethylideneamino)carbamate

ethyl N-(2-chloroethylideneamino)carbamate (PubChem CID 3017310) has the molecular formula C5H9ClN2O2 and a molecular weight of 164.59 g/mol. Its IUPAC name is ethyl N-(2-chloroethylideneamino)carbamate.

Molecular Properties

Compound Nameethyl N-(2-chloroethylideneamino)carbamate
PubChem CID3017310
Molecular FormulaC5H9ClN2O2
Molecular Weight164.59 g/mol
Exact Mass164.04
IUPAC Nameethyl N-(2-chloroethylideneamino)carbamate
SMILESCCOC(=O)NN=CCCl
InChIInChI=1S/C5H9ClN2O2/c1-2-10-5(9)8-7-4-3-6/h4H,2-3H2,1H3,(H,8,9)
InChIKeyMOGRANVSCOEDEG-UHFFFAOYSA-N
XLogP0.96
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.59
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-(2-chloroethylideneamino)carbamate?
The IUPAC name of ethyl N-(2-chloroethylideneamino)carbamate (CID 3017310) is ethyl N-(2-chloroethylideneamino)carbamate.
What is the SMILES notation for ethyl N-(2-chloroethylideneamino)carbamate?
The canonical SMILES for ethyl N-(2-chloroethylideneamino)carbamate is CCOC(=O)NN=CCCl.
What is the InChIKey of ethyl N-(2-chloroethylideneamino)carbamate?
The InChIKey is MOGRANVSCOEDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClN2O2/c1-2-10-5(9)8-7-4-3-6/h4H,2-3H2,1H3,(H,8,9).
What are the key properties of ethyl N-(2-chloroethylideneamino)carbamate?
ethyl N-(2-chloroethylideneamino)carbamate has a molecular weight of 164.59 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(2-chloroethylideneamino)carbamate is sourced from PubChem (CID 3017310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).