[3-(ethylamino)-3-oxoprop-1-enyl] formate

C6H9NO3 — CID 54217856

IUPAC[3-(ethylamino)-3-oxoprop-1-enyl] formate
SMILESCCNC(=O)C=COC=O
InChIInChI=1S/C6H9NO3/c1-2-7-6(9)3-4-10-5-8/h3-5H,2H2,1H3,(H,7,9)
InChIKeyXAUYFCFVZOQPGD-UHFFFAOYSA-N
MW143.14 g/mol
LogP-0.19
Rot. Bonds4

About [3-(ethylamino)-3-oxoprop-1-enyl] formate

[3-(ethylamino)-3-oxoprop-1-enyl] formate (PubChem CID 54217856) has the molecular formula C6H9NO3 and a molecular weight of 143.14 g/mol. Its IUPAC name is [3-(ethylamino)-3-oxoprop-1-enyl] formate.

Molecular Properties

Compound Name[3-(ethylamino)-3-oxoprop-1-enyl] formate
PubChem CID54217856
Molecular FormulaC6H9NO3
Molecular Weight143.14 g/mol
Exact Mass143.06
IUPAC Name[3-(ethylamino)-3-oxoprop-1-enyl] formate
SMILESCCNC(=O)C=COC=O
InChIInChI=1S/C6H9NO3/c1-2-7-6(9)3-4-10-5-8/h3-5H,2H2,1H3,(H,7,9)
InChIKeyXAUYFCFVZOQPGD-UHFFFAOYSA-N
XLogP-0.19
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.14
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 [3-(ethylamino)-3-oxoprop-1-enyl] formate?
The IUPAC name of [3-(ethylamino)-3-oxoprop-1-enyl] formate (CID 54217856) is [3-(ethylamino)-3-oxoprop-1-enyl] formate.
What is the SMILES notation for [3-(ethylamino)-3-oxoprop-1-enyl] formate?
The canonical SMILES for [3-(ethylamino)-3-oxoprop-1-enyl] formate is CCNC(=O)C=COC=O.
What is the InChIKey of [3-(ethylamino)-3-oxoprop-1-enyl] formate?
The InChIKey is XAUYFCFVZOQPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3/c1-2-7-6(9)3-4-10-5-8/h3-5H,2H2,1H3,(H,7,9).
What are the key properties of [3-(ethylamino)-3-oxoprop-1-enyl] formate?
[3-(ethylamino)-3-oxoprop-1-enyl] formate has a molecular weight of 143.14 g/mol, XLogP of -0.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(ethylamino)-3-oxoprop-1-enyl] formate is sourced from PubChem (CID 54217856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).