ethyl N-(2-chloro-3-oxoprop-1-enyl)carbamate

C6H8ClNO3 — CID 154074178

IUPACethyl N-(2-chloro-3-oxoprop-1-enyl)carbamate
SMILESCCOC(=O)NC=C(Cl)C=O
InChIInChI=1S/C6H8ClNO3/c1-2-11-6(10)8-3-5(7)4-9/h3-4H,2H2,1H3,(H,8,10)
InChIKeyBIBWXKUYBLKBMI-UHFFFAOYSA-N
MW177.59 g/mol
LogP1.01
Rot. Bonds3

About ethyl N-(2-chloro-3-oxoprop-1-enyl)carbamate

ethyl N-(2-chloro-3-oxoprop-1-enyl)carbamate (PubChem CID 154074178) has the molecular formula C6H8ClNO3 and a molecular weight of 177.59 g/mol. Its IUPAC name is ethyl N-(2-chloro-3-oxoprop-1-enyl)carbamate.

Molecular Properties

Compound Nameethyl N-(2-chloro-3-oxoprop-1-enyl)carbamate
PubChem CID154074178
Molecular FormulaC6H8ClNO3
Molecular Weight177.59 g/mol
Exact Mass177.02
IUPAC Nameethyl N-(2-chloro-3-oxoprop-1-enyl)carbamate
SMILESCCOC(=O)NC=C(Cl)C=O
InChIInChI=1S/C6H8ClNO3/c1-2-11-6(10)8-3-5(7)4-9/h3-4H,2H2,1H3,(H,8,10)
InChIKeyBIBWXKUYBLKBMI-UHFFFAOYSA-N
XLogP1.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.59
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(2-chloro-3-oxoprop-1-enyl)carbamate?
The IUPAC name of ethyl N-(2-chloro-3-oxoprop-1-enyl)carbamate (CID 154074178) is ethyl N-(2-chloro-3-oxoprop-1-enyl)carbamate.
What is the SMILES notation for ethyl N-(2-chloro-3-oxoprop-1-enyl)carbamate?
The canonical SMILES for ethyl N-(2-chloro-3-oxoprop-1-enyl)carbamate is CCOC(=O)NC=C(Cl)C=O.
What is the InChIKey of ethyl N-(2-chloro-3-oxoprop-1-enyl)carbamate?
The InChIKey is BIBWXKUYBLKBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClNO3/c1-2-11-6(10)8-3-5(7)4-9/h3-4H,2H2,1H3,(H,8,10).
What are the key properties of ethyl N-(2-chloro-3-oxoprop-1-enyl)carbamate?
ethyl N-(2-chloro-3-oxoprop-1-enyl)carbamate has a molecular weight of 177.59 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(2-chloro-3-oxoprop-1-enyl)carbamate is sourced from PubChem (CID 154074178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).