[2-(4-bromophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate

C13H8BrNO6 — CID 1350815

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])o1)c1ccc(Br)cc1
InChIInChI=1S/C13H8BrNO6/c14-9-3-1-8(2-4-9)10(16)7-20-13(17)11-5-6-12(21-11)15(18)19/h1-6H,7H2
InChIKeyCSIFBJSKOCUZTO-UHFFFAOYSA-N
MW354.11 g/mol
LogP2.99
Rot. Bonds5

About [2-(4-bromophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate

[2-(4-bromophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate (PubChem CID 1350815) has the molecular formula C13H8BrNO6 and a molecular weight of 354.11 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate
PubChem CID1350815
Molecular FormulaC13H8BrNO6
Molecular Weight354.11 g/mol
Exact Mass352.95
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])o1)c1ccc(Br)cc1
InChIInChI=1S/C13H8BrNO6/c14-9-3-1-8(2-4-9)10(16)7-20-13(17)11-5-6-12(21-11)15(18)19/h1-6H,7H2
InChIKeyCSIFBJSKOCUZTO-UHFFFAOYSA-N
XLogP2.99
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.11
LogP ≤ 52.99
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
[2-(3,4-difluorophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2619822
[3-(5-nitrofuran-2-carbonyl)oxy-2-oxopropyl] 5-nitrofuran-2-carboxylate
CID 2406638
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 5-nitrofuran-2-carboxylate
CID 9454869
[2-(2-chlorophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 9454834
(4-bromo-2-fluorophenyl)methyl 5-nitrofuran-2-carboxylate
CID 9454837
[2-(4-bromophenyl)-2-oxoethyl] 4-ethylbenzoate
CID 874966
[2-(4-bromophenyl)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2306188
[2-(4-bromophenyl)-2-oxoethyl] 2,4-dinitrobenzoate
CID 1422233
[2-oxo-2-(prop-2-enylamino)ethyl] 5-nitrofuran-2-carboxylate
CID 2689889
2-bromo-1-(5-nitrofuran-2-yl)ethanone
CID 11241786
octyl 5-nitrofuran-2-carboxylate
CID 5106395

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate (CID 1350815) is [2-(4-bromophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate is O=C(COC(=O)c1ccc([N+](=O)[O-])o1)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The InChIKey is CSIFBJSKOCUZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrNO6/c14-9-3-1-8(2-4-9)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-(4-bromophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
[2-(4-bromophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate has a molecular weight of 354.11 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 1350815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).