5-acetyl-6-methyl-4-(4-nitrophenyl)-3,4-dihydropyran-2-one

C14H13NO5 — CID 141454273

IUPAC5-acetyl-6-methyl-4-(4-nitrophenyl)-3,4-dihydropyran-2-one
SMILESCC(=O)C1=C(C)OC(=O)CC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H13NO5/c1-8(16)14-9(2)20-13(17)7-12(14)10-3-5-11(6-4-10)15(18)19/h3-6,12H,7H2,1-2H3
InChIKeyXYVYGXPUHRIONQ-UHFFFAOYSA-N
MW275.26 g/mol
LogP2.49
Rot. Bonds3

About 5-acetyl-6-methyl-4-(4-nitrophenyl)-3,4-dihydropyran-2-one

5-acetyl-6-methyl-4-(4-nitrophenyl)-3,4-dihydropyran-2-one (PubChem CID 141454273) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is 5-acetyl-6-methyl-4-(4-nitrophenyl)-3,4-dihydropyran-2-one.

Molecular Properties

Compound Name5-acetyl-6-methyl-4-(4-nitrophenyl)-3,4-dihydropyran-2-one
PubChem CID141454273
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Name5-acetyl-6-methyl-4-(4-nitrophenyl)-3,4-dihydropyran-2-one
SMILESCC(=O)C1=C(C)OC(=O)CC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H13NO5/c1-8(16)14-9(2)20-13(17)7-12(14)10-3-5-11(6-4-10)15(18)19/h3-6,12H,7H2,1-2H3
InChIKeyXYVYGXPUHRIONQ-UHFFFAOYSA-N
XLogP2.49
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.49
H-Bond Donors ≤ 50
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

methane;3-(4-nitrophenyl)oxolane-2,5-dione
CID 161115198
1-[6-methyl-4-(4-nitrophenyl)-2,2-dioxo-3,4-dihydrooxathiin-5-yl]ethanone
CID 155539547
methyl (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyran-5-carboxylate
CID 71734741
6-methyl-4-(4-nitrophenyl)-3,4-dihydropyrano[3,2-c]quinoline-2,5-dione
CID 4901306
(4S)-4-(4-nitrophenyl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione
CID 7348630
ethyl (4S)-4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyran-5-carboxylate
CID 132547002
1-[(2S,3S)-2-benzoyl-5-methyl-3-(4-nitrophenyl)-2,3-dihydrofuran-4-yl]ethanone
CID 11484926
diethyl (4S)-2-amino-6-methyl-4-(4-nitrophenyl)-4H-pyran-3,5-dicarboxylate
CID 1376731
1-[(1S,2S,6S)-3-acetyl-4,6-dihydroxy-6-methyl-2-(4-nitrophenyl)cyclohex-3-en-1-yl]ethanone
CID 7330162
6-methyl-2-(4-nitrophenyl)-2,3-dihydropyran-4-one
CID 72760820
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
8-methyl-6-(4-nitrophenyl)-2,3-diazaspiro[4.5]dec-8-ene-1,4-dione
CID 11841610

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-6-methyl-4-(4-nitrophenyl)-3,4-dihydropyran-2-one?
The IUPAC name of 5-acetyl-6-methyl-4-(4-nitrophenyl)-3,4-dihydropyran-2-one (CID 141454273) is 5-acetyl-6-methyl-4-(4-nitrophenyl)-3,4-dihydropyran-2-one.
What is the SMILES notation for 5-acetyl-6-methyl-4-(4-nitrophenyl)-3,4-dihydropyran-2-one?
The canonical SMILES for 5-acetyl-6-methyl-4-(4-nitrophenyl)-3,4-dihydropyran-2-one is CC(=O)C1=C(C)OC(=O)CC1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-acetyl-6-methyl-4-(4-nitrophenyl)-3,4-dihydropyran-2-one?
The InChIKey is XYVYGXPUHRIONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5/c1-8(16)14-9(2)20-13(17)7-12(14)10-3-5-11(6-4-10)15(18)19/h3-6,12H,7H2,1-2H3.
What are the key properties of 5-acetyl-6-methyl-4-(4-nitrophenyl)-3,4-dihydropyran-2-one?
5-acetyl-6-methyl-4-(4-nitrophenyl)-3,4-dihydropyran-2-one has a molecular weight of 275.26 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-6-methyl-4-(4-nitrophenyl)-3,4-dihydropyran-2-one is sourced from PubChem (CID 141454273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).