4-hydroxy-2-(3-hydroxypropyl)-3-(2-nitrophenyl)-2H-furan-5-one

C13H13NO6 — CID 102498773

IUPAC4-hydroxy-2-(3-hydroxypropyl)-3-(2-nitrophenyl)-2H-furan-5-one
SMILESO=C1OC(CCCO)C(c2ccccc2[N+](=O)[O-])=C1O
InChIInChI=1S/C13H13NO6/c15-7-3-6-10-11(12(16)13(17)20-10)8-4-1-2-5-9(8)14(18)19/h1-2,4-5,10,15-16H,3,6-7H2
InChIKeyXNKFRUYLCXJKMI-UHFFFAOYSA-N
MW279.25 g/mol
LogP1.56
Rot. Bonds5

About 4-hydroxy-2-(3-hydroxypropyl)-3-(2-nitrophenyl)-2H-furan-5-one

4-hydroxy-2-(3-hydroxypropyl)-3-(2-nitrophenyl)-2H-furan-5-one (PubChem CID 102498773) has the molecular formula C13H13NO6 and a molecular weight of 279.25 g/mol. Its IUPAC name is 4-hydroxy-2-(3-hydroxypropyl)-3-(2-nitrophenyl)-2H-furan-5-one.

Molecular Properties

Compound Name4-hydroxy-2-(3-hydroxypropyl)-3-(2-nitrophenyl)-2H-furan-5-one
PubChem CID102498773
Molecular FormulaC13H13NO6
Molecular Weight279.25 g/mol
Exact Mass279.07
IUPAC Name4-hydroxy-2-(3-hydroxypropyl)-3-(2-nitrophenyl)-2H-furan-5-one
SMILESO=C1OC(CCCO)C(c2ccccc2[N+](=O)[O-])=C1O
InChIInChI=1S/C13H13NO6/c15-7-3-6-10-11(12(16)13(17)20-10)8-4-1-2-5-9(8)14(18)19/h1-2,4-5,10,15-16H,3,6-7H2
InChIKeyXNKFRUYLCXJKMI-UHFFFAOYSA-N
XLogP1.56
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 51.56
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(3-hydroxypropyl)-3-(2-nitrophenyl)-2H-furan-5-one?
The IUPAC name of 4-hydroxy-2-(3-hydroxypropyl)-3-(2-nitrophenyl)-2H-furan-5-one (CID 102498773) is 4-hydroxy-2-(3-hydroxypropyl)-3-(2-nitrophenyl)-2H-furan-5-one.
What is the SMILES notation for 4-hydroxy-2-(3-hydroxypropyl)-3-(2-nitrophenyl)-2H-furan-5-one?
The canonical SMILES for 4-hydroxy-2-(3-hydroxypropyl)-3-(2-nitrophenyl)-2H-furan-5-one is O=C1OC(CCCO)C(c2ccccc2[N+](=O)[O-])=C1O.
What is the InChIKey of 4-hydroxy-2-(3-hydroxypropyl)-3-(2-nitrophenyl)-2H-furan-5-one?
The InChIKey is XNKFRUYLCXJKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO6/c15-7-3-6-10-11(12(16)13(17)20-10)8-4-1-2-5-9(8)14(18)19/h1-2,4-5,10,15-16H,3,6-7H2.
What are the key properties of 4-hydroxy-2-(3-hydroxypropyl)-3-(2-nitrophenyl)-2H-furan-5-one?
4-hydroxy-2-(3-hydroxypropyl)-3-(2-nitrophenyl)-2H-furan-5-one has a molecular weight of 279.25 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(3-hydroxypropyl)-3-(2-nitrophenyl)-2H-furan-5-one is sourced from PubChem (CID 102498773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).