(2-nitrophenyl) 5-bromofuran-2-carboxylate

C11H6BrNO5 — CID 833292

IUPAC(2-nitrophenyl) 5-bromofuran-2-carboxylate
SMILESO=C(Oc1ccccc1[N+](=O)[O-])c1ccc(Br)o1
InChIInChI=1S/C11H6BrNO5/c12-10-6-5-9(17-10)11(14)18-8-4-2-1-3-7(8)13(15)16/h1-6H
InChIKeyZJEZKDKCYQOCAA-UHFFFAOYSA-N
MW312.08 g/mol
LogP3.17
Rot. Bonds3

About (2-nitrophenyl) 5-bromofuran-2-carboxylate

(2-nitrophenyl) 5-bromofuran-2-carboxylate (PubChem CID 833292) has the molecular formula C11H6BrNO5 and a molecular weight of 312.08 g/mol. Its IUPAC name is (2-nitrophenyl) 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name(2-nitrophenyl) 5-bromofuran-2-carboxylate
PubChem CID833292
Molecular FormulaC11H6BrNO5
Molecular Weight312.08 g/mol
Exact Mass310.94
IUPAC Name(2-nitrophenyl) 5-bromofuran-2-carboxylate
SMILESO=C(Oc1ccccc1[N+](=O)[O-])c1ccc(Br)o1
InChIInChI=1S/C11H6BrNO5/c12-10-6-5-9(17-10)11(14)18-8-4-2-1-3-7(8)13(15)16/h1-6H
InChIKeyZJEZKDKCYQOCAA-UHFFFAOYSA-N
XLogP3.17
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.08
LogP ≤ 53.17
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl) 5-bromofuran-2-carboxylate?
The IUPAC name of (2-nitrophenyl) 5-bromofuran-2-carboxylate (CID 833292) is (2-nitrophenyl) 5-bromofuran-2-carboxylate.
What is the SMILES notation for (2-nitrophenyl) 5-bromofuran-2-carboxylate?
The canonical SMILES for (2-nitrophenyl) 5-bromofuran-2-carboxylate is O=C(Oc1ccccc1[N+](=O)[O-])c1ccc(Br)o1.
What is the InChIKey of (2-nitrophenyl) 5-bromofuran-2-carboxylate?
The InChIKey is ZJEZKDKCYQOCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrNO5/c12-10-6-5-9(17-10)11(14)18-8-4-2-1-3-7(8)13(15)16/h1-6H.
What are the key properties of (2-nitrophenyl) 5-bromofuran-2-carboxylate?
(2-nitrophenyl) 5-bromofuran-2-carboxylate has a molecular weight of 312.08 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl) 5-bromofuran-2-carboxylate is sourced from PubChem (CID 833292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).