ethyl (NE)-N-(2-oxopropylidene)carbamate

C6H9NO3 — CID 45085682

IUPACethyl (NE)-N-(2-oxopropylidene)carbamate
SMILESCCOC(=O)/N=C/C(C)=O
InChIInChI=1S/C6H9NO3/c1-3-10-6(9)7-4-5(2)8/h4H,3H2,1-2H3/b7-4+
InChIKeyHWPZUFGMIKIFOY-QPJJXVBHSA-N
MW143.14 g/mol
LogP0.80
Rot. Bonds2

About ethyl (NE)-N-(2-oxopropylidene)carbamate

ethyl (NE)-N-(2-oxopropylidene)carbamate (PubChem CID 45085682) has the molecular formula C6H9NO3 and a molecular weight of 143.14 g/mol. Its IUPAC name is ethyl (NE)-N-(2-oxopropylidene)carbamate.

Molecular Properties

Compound Nameethyl (NE)-N-(2-oxopropylidene)carbamate
PubChem CID45085682
Molecular FormulaC6H9NO3
Molecular Weight143.14 g/mol
Exact Mass143.06
IUPAC Nameethyl (NE)-N-(2-oxopropylidene)carbamate
SMILESCCOC(=O)/N=C/C(C)=O
InChIInChI=1S/C6H9NO3/c1-3-10-6(9)7-4-5(2)8/h4H,3H2,1-2H3/b7-4+
InChIKeyHWPZUFGMIKIFOY-QPJJXVBHSA-N
XLogP0.80
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.14
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (NE)-N-(2-oxopropylidene)carbamate?
The IUPAC name of ethyl (NE)-N-(2-oxopropylidene)carbamate (CID 45085682) is ethyl (NE)-N-(2-oxopropylidene)carbamate.
What is the SMILES notation for ethyl (NE)-N-(2-oxopropylidene)carbamate?
The canonical SMILES for ethyl (NE)-N-(2-oxopropylidene)carbamate is CCOC(=O)/N=C/C(C)=O.
What is the InChIKey of ethyl (NE)-N-(2-oxopropylidene)carbamate?
The InChIKey is HWPZUFGMIKIFOY-QPJJXVBHSA-N. The full InChI is InChI=1S/C6H9NO3/c1-3-10-6(9)7-4-5(2)8/h4H,3H2,1-2H3/b7-4+.
What are the key properties of ethyl (NE)-N-(2-oxopropylidene)carbamate?
ethyl (NE)-N-(2-oxopropylidene)carbamate has a molecular weight of 143.14 g/mol, XLogP of 0.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (NE)-N-(2-oxopropylidene)carbamate is sourced from PubChem (CID 45085682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).