5-[(3-bromo-5-nitrophenoxy)methyl]furan-3-carboxylic acid

C12H8BrNO6 — CID 103588395

IUPAC5-[(3-bromo-5-nitrophenoxy)methyl]furan-3-carboxylic acid
SMILESO=C(O)c1coc(COc2cc(Br)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C12H8BrNO6/c13-8-2-9(14(17)18)4-10(3-8)20-6-11-1-7(5-19-11)12(15)16/h1-5H,6H2,(H,15,16)
InChIKeyYEKKUFNUKGISJS-UHFFFAOYSA-N
MW342.10 g/mol
LogP3.23
Rot. Bonds5

About 5-[(3-bromo-5-nitrophenoxy)methyl]furan-3-carboxylic acid

5-[(3-bromo-5-nitrophenoxy)methyl]furan-3-carboxylic acid (PubChem CID 103588395) has the molecular formula C12H8BrNO6 and a molecular weight of 342.10 g/mol. Its IUPAC name is 5-[(3-bromo-5-nitrophenoxy)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3-bromo-5-nitrophenoxy)methyl]furan-3-carboxylic acid
PubChem CID103588395
Molecular FormulaC12H8BrNO6
Molecular Weight342.10 g/mol
Exact Mass340.95
IUPAC Name5-[(3-bromo-5-nitrophenoxy)methyl]furan-3-carboxylic acid
SMILESO=C(O)c1coc(COc2cc(Br)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C12H8BrNO6/c13-8-2-9(14(17)18)4-10(3-8)20-6-11-1-7(5-19-11)12(15)16/h1-5H,6H2,(H,15,16)
InChIKeyYEKKUFNUKGISJS-UHFFFAOYSA-N
XLogP3.23
TPSA102.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.10
LogP ≤ 53.23
H-Bond Donors ≤ 51
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

5-[(3-bromo-5-fluorophenoxy)methyl]furan-3-carboxylic acid
CID 81322366
4-[(3-bromo-5-nitrophenoxy)methyl]benzoic acid
CID 103588410
5-[(3,5-dichlorophenoxy)methyl]furan-3-carboxylic acid
CID 55055887
5-[(2-methoxy-4-nitrophenoxy)methyl]furan-3-carboxylic acid
CID 62267266
[4-[(3-bromo-5-nitrophenoxy)methyl]phenyl]methanol
CID 103589250
5-[(4-ethoxyphenoxy)methyl]furan-3-carboxylic acid
CID 62268499
2-[(3-bromo-5-nitrophenoxy)methyl]furan-3-carbohydrazide
CID 103589511
azane;5-[(4-methoxyphenoxy)methyl]furan-3-carboxylic acid
CID 131666805
5-[(3,4-dimethylphenoxy)methyl]furan-3-carboxylic acid
CID 62269914
1-bromo-3-(3-bromopropoxy)-5-nitrobenzene
CID 103588530
1-(3-bromo-5-nitrophenoxy)-2-methylpropan-2-amine
CID 142787277
methyl 3-(3-bromo-5-nitrophenoxy)propanoate
CID 103588445

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-5-nitrophenoxy)methyl]furan-3-carboxylic acid?
The IUPAC name of 5-[(3-bromo-5-nitrophenoxy)methyl]furan-3-carboxylic acid (CID 103588395) is 5-[(3-bromo-5-nitrophenoxy)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[(3-bromo-5-nitrophenoxy)methyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[(3-bromo-5-nitrophenoxy)methyl]furan-3-carboxylic acid is O=C(O)c1coc(COc2cc(Br)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of 5-[(3-bromo-5-nitrophenoxy)methyl]furan-3-carboxylic acid?
The InChIKey is YEKKUFNUKGISJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrNO6/c13-8-2-9(14(17)18)4-10(3-8)20-6-11-1-7(5-19-11)12(15)16/h1-5H,6H2,(H,15,16).
What are the key properties of 5-[(3-bromo-5-nitrophenoxy)methyl]furan-3-carboxylic acid?
5-[(3-bromo-5-nitrophenoxy)methyl]furan-3-carboxylic acid has a molecular weight of 342.10 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-5-nitrophenoxy)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 103588395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).