[2-oxo-2-(prop-2-enylamino)ethyl] 5-nitrofuran-2-carboxylate

C10H10N2O6 — CID 2689889

IUPAC[2-oxo-2-(prop-2-enylamino)ethyl] 5-nitrofuran-2-carboxylate
SMILESC=CCNC(=O)COC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C10H10N2O6/c1-2-5-11-8(13)6-17-10(14)7-3-4-9(18-7)12(15)16/h2-4H,1,5-6H2,(H,11,13)
InChIKeyWHMNZIIOEOUTDE-UHFFFAOYSA-N
MW254.20 g/mol
LogP0.65
Rot. Bonds6

About [2-oxo-2-(prop-2-enylamino)ethyl] 5-nitrofuran-2-carboxylate

[2-oxo-2-(prop-2-enylamino)ethyl] 5-nitrofuran-2-carboxylate (PubChem CID 2689889) has the molecular formula C10H10N2O6 and a molecular weight of 254.20 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylamino)ethyl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-enylamino)ethyl] 5-nitrofuran-2-carboxylate
PubChem CID2689889
Molecular FormulaC10H10N2O6
Molecular Weight254.20 g/mol
Exact Mass254.05
IUPAC Name[2-oxo-2-(prop-2-enylamino)ethyl] 5-nitrofuran-2-carboxylate
SMILESC=CCNC(=O)COC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C10H10N2O6/c1-2-5-11-8(13)6-17-10(14)7-3-4-9(18-7)12(15)16/h2-4H,1,5-6H2,(H,11,13)
InChIKeyWHMNZIIOEOUTDE-UHFFFAOYSA-N
XLogP0.65
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.20
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-(5-nitrofuran-2-carbonyl)oxy-2-oxopropyl] 5-nitrofuran-2-carboxylate
CID 2406638
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 9454801
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2428699
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 5-nitrofuran-2-carboxylate
CID 4851597
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 5-nitrofuran-2-carboxylate
CID 2510937
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 9454789
phenacyl 5-nitrofuran-2-carboxylate
CID 804298
[2-oxo-2-(prop-2-enylamino)ethyl] 2-chloro-5-nitrobenzoate
CID 2631093
[2-(3-chloroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2619970
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 5-nitrofuran-2-carboxylate
CID 9454869
[2-(2-acetylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2619832
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 9454791

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-enylamino)ethyl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [2-oxo-2-(prop-2-enylamino)ethyl] 5-nitrofuran-2-carboxylate (CID 2689889) is [2-oxo-2-(prop-2-enylamino)ethyl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(prop-2-enylamino)ethyl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [2-oxo-2-(prop-2-enylamino)ethyl] 5-nitrofuran-2-carboxylate is C=CCNC(=O)COC(=O)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of [2-oxo-2-(prop-2-enylamino)ethyl] 5-nitrofuran-2-carboxylate?
The InChIKey is WHMNZIIOEOUTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O6/c1-2-5-11-8(13)6-17-10(14)7-3-4-9(18-7)12(15)16/h2-4H,1,5-6H2,(H,11,13).
What are the key properties of [2-oxo-2-(prop-2-enylamino)ethyl] 5-nitrofuran-2-carboxylate?
[2-oxo-2-(prop-2-enylamino)ethyl] 5-nitrofuran-2-carboxylate has a molecular weight of 254.20 g/mol, XLogP of 0.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-enylamino)ethyl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 2689889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).