3-bromo-2-hydroxy-4-(3-nitrophenoxy)-2H-furan-5-one

C10H6BrNO6 — CID 53243843

IUPAC3-bromo-2-hydroxy-4-(3-nitrophenoxy)-2H-furan-5-one
SMILESO=C1OC(O)C(Br)=C1Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H6BrNO6/c11-7-8(10(14)18-9(7)13)17-6-3-1-2-5(4-6)12(15)16/h1-4,9,13H
InChIKeyQKEWSIFVPFYELK-UHFFFAOYSA-N
MW316.06 g/mol
LogP1.46
Rot. Bonds3

About 3-bromo-2-hydroxy-4-(3-nitrophenoxy)-2H-furan-5-one

3-bromo-2-hydroxy-4-(3-nitrophenoxy)-2H-furan-5-one (PubChem CID 53243843) has the molecular formula C10H6BrNO6 and a molecular weight of 316.06 g/mol. Its IUPAC name is 3-bromo-2-hydroxy-4-(3-nitrophenoxy)-2H-furan-5-one.

Molecular Properties

Compound Name3-bromo-2-hydroxy-4-(3-nitrophenoxy)-2H-furan-5-one
PubChem CID53243843
Molecular FormulaC10H6BrNO6
Molecular Weight316.06 g/mol
Exact Mass314.94
IUPAC Name3-bromo-2-hydroxy-4-(3-nitrophenoxy)-2H-furan-5-one
SMILESO=C1OC(O)C(Br)=C1Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H6BrNO6/c11-7-8(10(14)18-9(7)13)17-6-3-1-2-5(4-6)12(15)16/h1-4,9,13H
InChIKeyQKEWSIFVPFYELK-UHFFFAOYSA-N
XLogP1.46
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.06
LogP ≤ 51.46
H-Bond Donors ≤ 51
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

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2-bromo-4-(3-nitrophenoxy)benzonitrile
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2-bromo-4-(3-nitrophenoxy)pyrimidine
CID 133055918
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CID 104629375
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1-methyl-4-(3-nitrophenoxy)pyridin-1-ium
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1-[3,3,4,4,5,5-hexafluoro-2-(3-nitrophenoxy)cyclopenten-1-yl]oxy-3-nitrobenzene
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2-(3-nitrophenoxy)cyclopentan-1-ol
CID 60878979
1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
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bis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride
CID 173396711

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-hydroxy-4-(3-nitrophenoxy)-2H-furan-5-one?
The IUPAC name of 3-bromo-2-hydroxy-4-(3-nitrophenoxy)-2H-furan-5-one (CID 53243843) is 3-bromo-2-hydroxy-4-(3-nitrophenoxy)-2H-furan-5-one.
What is the SMILES notation for 3-bromo-2-hydroxy-4-(3-nitrophenoxy)-2H-furan-5-one?
The canonical SMILES for 3-bromo-2-hydroxy-4-(3-nitrophenoxy)-2H-furan-5-one is O=C1OC(O)C(Br)=C1Oc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-bromo-2-hydroxy-4-(3-nitrophenoxy)-2H-furan-5-one?
The InChIKey is QKEWSIFVPFYELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrNO6/c11-7-8(10(14)18-9(7)13)17-6-3-1-2-5(4-6)12(15)16/h1-4,9,13H.
What are the key properties of 3-bromo-2-hydroxy-4-(3-nitrophenoxy)-2H-furan-5-one?
3-bromo-2-hydroxy-4-(3-nitrophenoxy)-2H-furan-5-one has a molecular weight of 316.06 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-hydroxy-4-(3-nitrophenoxy)-2H-furan-5-one is sourced from PubChem (CID 53243843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).