3-hydroxy-2-methyl-4-nitro-2H-furan-5-one

C5H5NO5 — CID 71330785

IUPAC3-hydroxy-2-methyl-4-nitro-2H-furan-5-one
SMILESCC1OC(=O)C([N+](=O)[O-])=C1O
InChIInChI=1S/C5H5NO5/c1-2-4(7)3(6(9)10)5(8)11-2/h2,7H,1H3
InChIKeySLXRARGXWSWCCD-UHFFFAOYSA-N
MW159.10 g/mol
LogP-0.02
Rot. Bonds1

About 3-hydroxy-2-methyl-4-nitro-2H-furan-5-one

3-hydroxy-2-methyl-4-nitro-2H-furan-5-one (PubChem CID 71330785) has the molecular formula C5H5NO5 and a molecular weight of 159.10 g/mol. Its IUPAC name is 3-hydroxy-2-methyl-4-nitro-2H-furan-5-one.

Molecular Properties

Compound Name3-hydroxy-2-methyl-4-nitro-2H-furan-5-one
PubChem CID71330785
Molecular FormulaC5H5NO5
Molecular Weight159.10 g/mol
Exact Mass159.02
IUPAC Name3-hydroxy-2-methyl-4-nitro-2H-furan-5-one
SMILESCC1OC(=O)C([N+](=O)[O-])=C1O
InChIInChI=1S/C5H5NO5/c1-2-4(7)3(6(9)10)5(8)11-2/h2,7H,1H3
InChIKeySLXRARGXWSWCCD-UHFFFAOYSA-N
XLogP-0.02
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.10
LogP ≤ 5-0.02
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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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methyl-4-nitro-2H-furan-5-one?
The IUPAC name of 3-hydroxy-2-methyl-4-nitro-2H-furan-5-one (CID 71330785) is 3-hydroxy-2-methyl-4-nitro-2H-furan-5-one.
What is the SMILES notation for 3-hydroxy-2-methyl-4-nitro-2H-furan-5-one?
The canonical SMILES for 3-hydroxy-2-methyl-4-nitro-2H-furan-5-one is CC1OC(=O)C([N+](=O)[O-])=C1O.
What is the InChIKey of 3-hydroxy-2-methyl-4-nitro-2H-furan-5-one?
The InChIKey is SLXRARGXWSWCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO5/c1-2-4(7)3(6(9)10)5(8)11-2/h2,7H,1H3.
What are the key properties of 3-hydroxy-2-methyl-4-nitro-2H-furan-5-one?
3-hydroxy-2-methyl-4-nitro-2H-furan-5-one has a molecular weight of 159.10 g/mol, XLogP of -0.02, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methyl-4-nitro-2H-furan-5-one is sourced from PubChem (CID 71330785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).