phenacyl 5-nitrofuran-2-carboxylate

C13H9NO6 — CID 804298

IUPACphenacyl 5-nitrofuran-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])o1)c1ccccc1
InChIInChI=1S/C13H9NO6/c15-10(9-4-2-1-3-5-9)8-19-13(16)11-6-7-12(20-11)14(17)18/h1-7H,8H2
InChIKeyMZVPBUPUBDAXNL-UHFFFAOYSA-N
MW275.22 g/mol
LogP2.23
Rot. Bonds5

About phenacyl 5-nitrofuran-2-carboxylate

phenacyl 5-nitrofuran-2-carboxylate (PubChem CID 804298) has the molecular formula C13H9NO6 and a molecular weight of 275.22 g/mol. Its IUPAC name is phenacyl 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Namephenacyl 5-nitrofuran-2-carboxylate
PubChem CID804298
Molecular FormulaC13H9NO6
Molecular Weight275.22 g/mol
Exact Mass275.04
IUPAC Namephenacyl 5-nitrofuran-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])o1)c1ccccc1
InChIInChI=1S/C13H9NO6/c15-10(9-4-2-1-3-5-9)8-19-13(16)11-6-7-12(20-11)14(17)18/h1-7H,8H2
InChIKeyMZVPBUPUBDAXNL-UHFFFAOYSA-N
XLogP2.23
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.22
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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
[2-(2-chlorophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 9454834
[3-(5-nitrofuran-2-carbonyl)oxy-2-oxopropyl] 5-nitrofuran-2-carboxylate
CID 2406638
[2-(3,4-difluorophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2619822
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 5-nitrofuran-2-carboxylate
CID 9454869
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2626732
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 5-nitrofuran-2-carboxylate
CID 2510937
phenacyl 5-sulfamoylfuran-2-carboxylate
CID 46426116
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 5-nitrofuran-2-carboxylate
CID 9454982
[2-(2-acetylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2619832
thiophen-2-ylmethyl 5-nitrofuran-2-carboxylate
CID 2375133
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2428699

Frequently Asked Questions

What is the IUPAC name of phenacyl 5-nitrofuran-2-carboxylate?
The IUPAC name of phenacyl 5-nitrofuran-2-carboxylate (CID 804298) is phenacyl 5-nitrofuran-2-carboxylate.
What is the SMILES notation for phenacyl 5-nitrofuran-2-carboxylate?
The canonical SMILES for phenacyl 5-nitrofuran-2-carboxylate is O=C(COC(=O)c1ccc([N+](=O)[O-])o1)c1ccccc1.
What is the InChIKey of phenacyl 5-nitrofuran-2-carboxylate?
The InChIKey is MZVPBUPUBDAXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO6/c15-10(9-4-2-1-3-5-9)8-19-13(16)11-6-7-12(20-11)14(17)18/h1-7H,8H2.
What are the key properties of phenacyl 5-nitrofuran-2-carboxylate?
phenacyl 5-nitrofuran-2-carboxylate has a molecular weight of 275.22 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 804298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).