(4-bromo-2-fluorophenyl)methyl 5-nitrofuran-2-carboxylate

C12H7BrFNO5 — CID 9454837

IUPAC(4-bromo-2-fluorophenyl)methyl 5-nitrofuran-2-carboxylate
SMILESO=C(OCc1ccc(Br)cc1F)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H7BrFNO5/c13-8-2-1-7(9(14)5-8)6-19-12(16)10-3-4-11(20-10)15(17)18/h1-5H,6H2
InChIKeyCQFPGYMRGGCBTB-UHFFFAOYSA-N
MW344.09 g/mol
LogP3.45
Rot. Bonds4

About (4-bromo-2-fluorophenyl)methyl 5-nitrofuran-2-carboxylate

(4-bromo-2-fluorophenyl)methyl 5-nitrofuran-2-carboxylate (PubChem CID 9454837) has the molecular formula C12H7BrFNO5 and a molecular weight of 344.09 g/mol. Its IUPAC name is (4-bromo-2-fluorophenyl)methyl 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name(4-bromo-2-fluorophenyl)methyl 5-nitrofuran-2-carboxylate
PubChem CID9454837
Molecular FormulaC12H7BrFNO5
Molecular Weight344.09 g/mol
Exact Mass342.95
IUPAC Name(4-bromo-2-fluorophenyl)methyl 5-nitrofuran-2-carboxylate
SMILESO=C(OCc1ccc(Br)cc1F)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H7BrFNO5/c13-8-2-1-7(9(14)5-8)6-19-12(16)10-3-4-11(20-10)15(17)18/h1-5H,6H2
InChIKeyCQFPGYMRGGCBTB-UHFFFAOYSA-N
XLogP3.45
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.09
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-chloro-6-fluorophenyl)methyl 5-nitrofuran-2-carboxylate
CID 2418183
[2-(4-bromophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 1350815
[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
thiophen-2-ylmethyl 5-nitrofuran-2-carboxylate
CID 2375133
(4-cyanophenyl)methyl 5-nitrofuran-2-carboxylate
CID 2375919
(4-bromo-2-fluorophenyl)methyl 2-(4-nitrophenyl)sulfanylacetate
CID 7132060
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 9454791
octyl 5-nitrofuran-2-carboxylate
CID 5106395
[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl 5-nitrofuran-2-carboxylate
CID 16869649
(4-bromo-2-fluorophenyl)methyl 4-amino-3-methylbenzoate
CID 61320680
(4-bromo-2-fluorophenyl)methyl 5-amino-2,4-dimethylbenzoate
CID 102706123

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-fluorophenyl)methyl 5-nitrofuran-2-carboxylate?
The IUPAC name of (4-bromo-2-fluorophenyl)methyl 5-nitrofuran-2-carboxylate (CID 9454837) is (4-bromo-2-fluorophenyl)methyl 5-nitrofuran-2-carboxylate.
What is the SMILES notation for (4-bromo-2-fluorophenyl)methyl 5-nitrofuran-2-carboxylate?
The canonical SMILES for (4-bromo-2-fluorophenyl)methyl 5-nitrofuran-2-carboxylate is O=C(OCc1ccc(Br)cc1F)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of (4-bromo-2-fluorophenyl)methyl 5-nitrofuran-2-carboxylate?
The InChIKey is CQFPGYMRGGCBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrFNO5/c13-8-2-1-7(9(14)5-8)6-19-12(16)10-3-4-11(20-10)15(17)18/h1-5H,6H2.
What are the key properties of (4-bromo-2-fluorophenyl)methyl 5-nitrofuran-2-carboxylate?
(4-bromo-2-fluorophenyl)methyl 5-nitrofuran-2-carboxylate has a molecular weight of 344.09 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-fluorophenyl)methyl 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 9454837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).