ethyl N-but-2-enylidenecarbamate

C7H11NO2 — CID 123386584

IUPACethyl N-but-2-enylidenecarbamate
SMILESCC=CC=NC(=O)OCC
InChIInChI=1S/C7H11NO2/c1-3-5-6-8-7(9)10-4-2/h3,5-6H,4H2,1-2H3
InChIKeyXVTTYDZJTNBNNH-UHFFFAOYSA-N
MW141.17 g/mol
LogP1.79
Rot. Bonds2

About ethyl N-but-2-enylidenecarbamate

ethyl N-but-2-enylidenecarbamate (PubChem CID 123386584) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is ethyl N-but-2-enylidenecarbamate.

Molecular Properties

Compound Nameethyl N-but-2-enylidenecarbamate
PubChem CID123386584
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Nameethyl N-but-2-enylidenecarbamate
SMILESCC=CC=NC(=O)OCC
InChIInChI=1S/C7H11NO2/c1-3-5-6-8-7(9)10-4-2/h3,5-6H,4H2,1-2H3
InChIKeyXVTTYDZJTNBNNH-UHFFFAOYSA-N
XLogP1.79
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-but-2-enylidenecarbamate?
The IUPAC name of ethyl N-but-2-enylidenecarbamate (CID 123386584) is ethyl N-but-2-enylidenecarbamate.
What is the SMILES notation for ethyl N-but-2-enylidenecarbamate?
The canonical SMILES for ethyl N-but-2-enylidenecarbamate is CC=CC=NC(=O)OCC.
What is the InChIKey of ethyl N-but-2-enylidenecarbamate?
The InChIKey is XVTTYDZJTNBNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2/c1-3-5-6-8-7(9)10-4-2/h3,5-6H,4H2,1-2H3.
What are the key properties of ethyl N-but-2-enylidenecarbamate?
ethyl N-but-2-enylidenecarbamate has a molecular weight of 141.17 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-but-2-enylidenecarbamate is sourced from PubChem (CID 123386584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).