[2-(2-chlorophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate

C13H8ClNO6 — CID 9454834

IUPAC[2-(2-chlorophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESO=C(OCC(=O)c1ccccc1Cl)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C13H8ClNO6/c14-9-4-2-1-3-8(9)10(16)7-20-13(17)11-5-6-12(21-11)15(18)19/h1-6H,7H2
InChIKeyPUKZXTDQUYNKDN-UHFFFAOYSA-N
MW309.66 g/mol
LogP2.88
Rot. Bonds5

About [2-(2-chlorophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate

[2-(2-chlorophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate (PubChem CID 9454834) has the molecular formula C13H8ClNO6 and a molecular weight of 309.66 g/mol. Its IUPAC name is [2-(2-chlorophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(2-chlorophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate
PubChem CID9454834
Molecular FormulaC13H8ClNO6
Molecular Weight309.66 g/mol
Exact Mass309.00
IUPAC Name[2-(2-chlorophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESO=C(OCC(=O)c1ccccc1Cl)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C13H8ClNO6/c14-9-4-2-1-3-8(9)10(16)7-20-13(17)11-5-6-12(21-11)15(18)19/h1-6H,7H2
InChIKeyPUKZXTDQUYNKDN-UHFFFAOYSA-N
XLogP2.88
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.66
LogP ≤ 52.88
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

phenacyl 5-nitrofuran-2-carboxylate
CID 804298
[3-(5-nitrofuran-2-carbonyl)oxy-2-oxopropyl] 5-nitrofuran-2-carboxylate
CID 2406638
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2626732
[2-(4-bromophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 1350815
(2-chloro-6-fluorophenyl)methyl 5-nitrofuran-2-carboxylate
CID 2418183
[2-(2-acetylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2619832
[2-(3,4-difluorophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2619822
[2-(3-chloroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2619970
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 9454801
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 5-nitrofuran-2-carboxylate
CID 2510937
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 5-nitrofuran-2-carboxylate
CID 9454869
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 9454791

Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [2-(2-chlorophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate (CID 9454834) is [2-(2-chlorophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [2-(2-chlorophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [2-(2-chlorophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate is O=C(OCC(=O)c1ccccc1Cl)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of [2-(2-chlorophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The InChIKey is PUKZXTDQUYNKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNO6/c14-9-4-2-1-3-8(9)10(16)7-20-13(17)11-5-6-12(21-11)15(18)19/h1-6H,7H2.
What are the key properties of [2-(2-chlorophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
[2-(2-chlorophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate has a molecular weight of 309.66 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chlorophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 9454834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).