[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 5-nitrofuran-2-carboxylate

C16H14N2O7 — CID 9454869

IUPAC[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 5-nitrofuran-2-carboxylate
SMILESCCC(=O)Nc1ccc(C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C16H14N2O7/c1-2-14(20)17-11-5-3-10(4-6-11)12(19)9-24-16(21)13-7-8-15(25-13)18(22)23/h3-8H,2,9H2,1H3,(H,17,20)
InChIKeyTUQLNKRRMKHUJZ-UHFFFAOYSA-N
MW346.30 g/mol
LogP2.58
Rot. Bonds7

About [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 5-nitrofuran-2-carboxylate

[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 5-nitrofuran-2-carboxylate (PubChem CID 9454869) has the molecular formula C16H14N2O7 and a molecular weight of 346.30 g/mol. Its IUPAC name is [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 5-nitrofuran-2-carboxylate
PubChem CID9454869
Molecular FormulaC16H14N2O7
Molecular Weight346.30 g/mol
Exact Mass346.08
IUPAC Name[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 5-nitrofuran-2-carboxylate
SMILESCCC(=O)Nc1ccc(C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C16H14N2O7/c1-2-14(20)17-11-5-3-10(4-6-11)12(19)9-24-16(21)13-7-8-15(25-13)18(22)23/h3-8H,2,9H2,1H3,(H,17,20)
InChIKeyTUQLNKRRMKHUJZ-UHFFFAOYSA-N
XLogP2.58
TPSA128.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.30
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-bromophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 1350815
phenacyl 5-nitrofuran-2-carboxylate
CID 804298
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 5-nitrofuran-2-carboxylate
CID 4851597
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 22830997
[2-(3,4-difluorophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2619822
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2619780
[3-(5-nitrofuran-2-carbonyl)oxy-2-oxopropyl] 5-nitrofuran-2-carboxylate
CID 2406638
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-methylbenzoate
CID 7971864
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 9454789
[2-(3-chloroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2619970
[2-oxo-2-(prop-2-enylamino)ethyl] 5-nitrofuran-2-carboxylate
CID 2689889
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2-methylpropanoate
CID 7782413

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 5-nitrofuran-2-carboxylate (CID 9454869) is [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 5-nitrofuran-2-carboxylate is CCC(=O)Nc1ccc(C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)cc1.
What is the InChIKey of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 5-nitrofuran-2-carboxylate?
The InChIKey is TUQLNKRRMKHUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O7/c1-2-14(20)17-11-5-3-10(4-6-11)12(19)9-24-16(21)13-7-8-15(25-13)18(22)23/h3-8H,2,9H2,1H3,(H,17,20).
What are the key properties of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 5-nitrofuran-2-carboxylate?
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 5-nitrofuran-2-carboxylate has a molecular weight of 346.30 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 9454869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).