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

C12H11NO4 — CID 72760820

IUPAC6-methyl-2-(4-nitrophenyl)-2,3-dihydropyran-4-one
SMILESCC1=CC(=O)CC(c2ccc([N+](=O)[O-])cc2)O1
InChIInChI=1S/C12H11NO4/c1-8-6-11(14)7-12(17-8)9-2-4-10(5-3-9)13(15)16/h2-6,12H,7H2,1H3
InChIKeyPIBHWEYJRBUHDP-UHFFFAOYSA-N
MW233.22 g/mol
LogP2.53
Rot. Bonds2

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

6-methyl-2-(4-nitrophenyl)-2,3-dihydropyran-4-one (PubChem CID 72760820) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 6-methyl-2-(4-nitrophenyl)-2,3-dihydropyran-4-one.

Molecular Properties

Compound Name6-methyl-2-(4-nitrophenyl)-2,3-dihydropyran-4-one
PubChem CID72760820
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name6-methyl-2-(4-nitrophenyl)-2,3-dihydropyran-4-one
SMILESCC1=CC(=O)CC(c2ccc([N+](=O)[O-])cc2)O1
InChIInChI=1S/C12H11NO4/c1-8-6-11(14)7-12(17-8)9-2-4-10(5-3-9)13(15)16/h2-6,12H,7H2,1H3
InChIKeyPIBHWEYJRBUHDP-UHFFFAOYSA-N
XLogP2.53
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(2R,5R)-2,5-bis(4-nitrophenyl)oxolane
CID 14770197
methyl 2-methyl-6-(4-nitrophenyl)-4-oxocyclohex-2-ene-1-carboxylate
CID 13237708
6-hydroxy-2-(4-nitrophenyl)-2,3-dihydrochromen-4-one
CID 158863463
(2R,4S,6S)-2,4-bis(4-nitrophenyl)-6-phenyl-1,3-dioxane
CID 100817075
(2S,6S)-2-(4-nitrophenyl)-6-phenyl-1,3-oxazinan-4-one
CID 102323795
8-methyl-6-(4-nitrophenyl)-2,3-diazaspiro[4.5]dec-8-ene-1,4-dione
CID 11841610
2,2-diethyl-3-(4-nitrophenyl)cyclobutan-1-one
CID 81416538
(1S,3R)-1-methyl-3-(4-nitrophenyl)-3,4-dihydro-1H-isochromene
CID 15425708
4-(4-nitrophenyl)azetidin-2-one
CID 55255418
2-(4-nitrophenyl)-1,3-dioxepane
CID 12562261
2-(4-nitrophenyl)-1,3-benzodioxole
CID 53305093
6,6-dimethyl-2-(4-nitrophenyl)-5,7-dioxaspiro[2.5]octane-4,8-dione
CID 13416112

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(4-nitrophenyl)-2,3-dihydropyran-4-one?
The IUPAC name of 6-methyl-2-(4-nitrophenyl)-2,3-dihydropyran-4-one (CID 72760820) is 6-methyl-2-(4-nitrophenyl)-2,3-dihydropyran-4-one.
What is the SMILES notation for 6-methyl-2-(4-nitrophenyl)-2,3-dihydropyran-4-one?
The canonical SMILES for 6-methyl-2-(4-nitrophenyl)-2,3-dihydropyran-4-one is CC1=CC(=O)CC(c2ccc([N+](=O)[O-])cc2)O1.
What is the InChIKey of 6-methyl-2-(4-nitrophenyl)-2,3-dihydropyran-4-one?
The InChIKey is PIBHWEYJRBUHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-8-6-11(14)7-12(17-8)9-2-4-10(5-3-9)13(15)16/h2-6,12H,7H2,1H3.
What are the key properties of 6-methyl-2-(4-nitrophenyl)-2,3-dihydropyran-4-one?
6-methyl-2-(4-nitrophenyl)-2,3-dihydropyran-4-one has a molecular weight of 233.22 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(4-nitrophenyl)-2,3-dihydropyran-4-one is sourced from PubChem (CID 72760820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).