ethyl N-(1-ethyl-2,5-dioxopyrrol-3-yl)carbamate

C9H12N2O4 — CID 68644618

IUPACethyl N-(1-ethyl-2,5-dioxopyrrol-3-yl)carbamate
SMILESCCOC(=O)NC1=CC(=O)N(CC)C1=O
InChIInChI=1S/C9H12N2O4/c1-3-11-7(12)5-6(8(11)13)10-9(14)15-4-2/h5H,3-4H2,1-2H3,(H,10,14)
InChIKeyOKJSNEKADLQCEK-UHFFFAOYSA-N
MW212.20 g/mol
LogP0.01
Rot. Bonds3

About ethyl N-(1-ethyl-2,5-dioxopyrrol-3-yl)carbamate

ethyl N-(1-ethyl-2,5-dioxopyrrol-3-yl)carbamate (PubChem CID 68644618) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is ethyl N-(1-ethyl-2,5-dioxopyrrol-3-yl)carbamate.

Molecular Properties

Compound Nameethyl N-(1-ethyl-2,5-dioxopyrrol-3-yl)carbamate
PubChem CID68644618
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Nameethyl N-(1-ethyl-2,5-dioxopyrrol-3-yl)carbamate
SMILESCCOC(=O)NC1=CC(=O)N(CC)C1=O
InChIInChI=1S/C9H12N2O4/c1-3-11-7(12)5-6(8(11)13)10-9(14)15-4-2/h5H,3-4H2,1-2H3,(H,10,14)
InChIKeyOKJSNEKADLQCEK-UHFFFAOYSA-N
XLogP0.01
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(1-ethyl-2,5-dioxopyrrol-3-yl)carbamate?
The IUPAC name of ethyl N-(1-ethyl-2,5-dioxopyrrol-3-yl)carbamate (CID 68644618) is ethyl N-(1-ethyl-2,5-dioxopyrrol-3-yl)carbamate.
What is the SMILES notation for ethyl N-(1-ethyl-2,5-dioxopyrrol-3-yl)carbamate?
The canonical SMILES for ethyl N-(1-ethyl-2,5-dioxopyrrol-3-yl)carbamate is CCOC(=O)NC1=CC(=O)N(CC)C1=O.
What is the InChIKey of ethyl N-(1-ethyl-2,5-dioxopyrrol-3-yl)carbamate?
The InChIKey is OKJSNEKADLQCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-3-11-7(12)5-6(8(11)13)10-9(14)15-4-2/h5H,3-4H2,1-2H3,(H,10,14).
What are the key properties of ethyl N-(1-ethyl-2,5-dioxopyrrol-3-yl)carbamate?
ethyl N-(1-ethyl-2,5-dioxopyrrol-3-yl)carbamate has a molecular weight of 212.20 g/mol, XLogP of 0.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(1-ethyl-2,5-dioxopyrrol-3-yl)carbamate is sourced from PubChem (CID 68644618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).