[6-(hydroxymethyl)-5-oxo-6-phenyl-2H-pyran-2-yl] 4-nitrobenzoate

C19H15NO7 — CID 101213168

IUPAC[6-(hydroxymethyl)-5-oxo-6-phenyl-2H-pyran-2-yl] 4-nitrobenzoate
SMILESO=C(OC1C=CC(=O)C(CO)(c2ccccc2)O1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H15NO7/c21-12-19(14-4-2-1-3-5-14)16(22)10-11-17(27-19)26-18(23)13-6-8-15(9-7-13)20(24)25/h1-11,17,21H,12H2
InChIKeyXALJDZKWQJIXCL-UHFFFAOYSA-N
MW369.33 g/mol
LogP2.12
Rot. Bonds5

About [6-(hydroxymethyl)-5-oxo-6-phenyl-2H-pyran-2-yl] 4-nitrobenzoate

[6-(hydroxymethyl)-5-oxo-6-phenyl-2H-pyran-2-yl] 4-nitrobenzoate (PubChem CID 101213168) has the molecular formula C19H15NO7 and a molecular weight of 369.33 g/mol. Its IUPAC name is [6-(hydroxymethyl)-5-oxo-6-phenyl-2H-pyran-2-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[6-(hydroxymethyl)-5-oxo-6-phenyl-2H-pyran-2-yl] 4-nitrobenzoate
PubChem CID101213168
Molecular FormulaC19H15NO7
Molecular Weight369.33 g/mol
Exact Mass369.08
IUPAC Name[6-(hydroxymethyl)-5-oxo-6-phenyl-2H-pyran-2-yl] 4-nitrobenzoate
SMILESO=C(OC1C=CC(=O)C(CO)(c2ccccc2)O1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H15NO7/c21-12-19(14-4-2-1-3-5-14)16(22)10-11-17(27-19)26-18(23)13-6-8-15(9-7-13)20(24)25/h1-11,17,21H,12H2
InChIKeyXALJDZKWQJIXCL-UHFFFAOYSA-N
XLogP2.12
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[6-(hydroxymethyl)-5-oxo-6-phenyl-2H-pyran-2-yl] acetate
CID 86215227
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[(1R,2R,5S)-5-methyl-1-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-nitrobenzoate
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[(2R)-3-anilino-4-chloro-5-oxo-2H-furan-2-yl] 4-nitrobenzoate
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[(2S,3S)-2-(4-nitrophenyl)-4-oxoazetidin-3-yl] benzoate
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[(2R,6S)-2,6-dimethyloxan-4-yl] 4-nitrobenzoate
CID 58498894
(2-acetyl-3-oxoinden-1-yl) 4-nitrobenzoate
CID 591456
(4-oxospiro[4.4]nonan-3-yl) 4-nitrobenzoate
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[3-(4-nitrophenyl)-3-phenyloxiran-2-yl]methyl hydrogen carbonate
CID 22125962

Frequently Asked Questions

What is the IUPAC name of [6-(hydroxymethyl)-5-oxo-6-phenyl-2H-pyran-2-yl] 4-nitrobenzoate?
The IUPAC name of [6-(hydroxymethyl)-5-oxo-6-phenyl-2H-pyran-2-yl] 4-nitrobenzoate (CID 101213168) is [6-(hydroxymethyl)-5-oxo-6-phenyl-2H-pyran-2-yl] 4-nitrobenzoate.
What is the SMILES notation for [6-(hydroxymethyl)-5-oxo-6-phenyl-2H-pyran-2-yl] 4-nitrobenzoate?
The canonical SMILES for [6-(hydroxymethyl)-5-oxo-6-phenyl-2H-pyran-2-yl] 4-nitrobenzoate is O=C(OC1C=CC(=O)C(CO)(c2ccccc2)O1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [6-(hydroxymethyl)-5-oxo-6-phenyl-2H-pyran-2-yl] 4-nitrobenzoate?
The InChIKey is XALJDZKWQJIXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO7/c21-12-19(14-4-2-1-3-5-14)16(22)10-11-17(27-19)26-18(23)13-6-8-15(9-7-13)20(24)25/h1-11,17,21H,12H2.
What are the key properties of [6-(hydroxymethyl)-5-oxo-6-phenyl-2H-pyran-2-yl] 4-nitrobenzoate?
[6-(hydroxymethyl)-5-oxo-6-phenyl-2H-pyran-2-yl] 4-nitrobenzoate has a molecular weight of 369.33 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(hydroxymethyl)-5-oxo-6-phenyl-2H-pyran-2-yl] 4-nitrobenzoate is sourced from PubChem (CID 101213168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).