2-[6-(4-nitrophenyl)-4-oxo-2-phenyl-1,3-oxazinan-5-yl]isoindole-1,3-dione

C24H17N3O6 — CID 102122615

IUPAC2-[6-(4-nitrophenyl)-4-oxo-2-phenyl-1,3-oxazinan-5-yl]isoindole-1,3-dione
SMILESO=C1NC(c2ccccc2)OC(c2ccc([N+](=O)[O-])cc2)C1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H17N3O6/c28-21-19(26-23(29)17-8-4-5-9-18(17)24(26)30)20(14-10-12-16(13-11-14)27(31)32)33-22(25-21)15-6-2-1-3-7-15/h1-13,19-20,22H,(H,25,28)
InChIKeySKKXKTQMFQOVFK-UHFFFAOYSA-N
MW443.42 g/mol
LogP3.15
Rot. Bonds4

About 2-[6-(4-nitrophenyl)-4-oxo-2-phenyl-1,3-oxazinan-5-yl]isoindole-1,3-dione

2-[6-(4-nitrophenyl)-4-oxo-2-phenyl-1,3-oxazinan-5-yl]isoindole-1,3-dione (PubChem CID 102122615) has the molecular formula C24H17N3O6 and a molecular weight of 443.42 g/mol. Its IUPAC name is 2-[6-(4-nitrophenyl)-4-oxo-2-phenyl-1,3-oxazinan-5-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[6-(4-nitrophenyl)-4-oxo-2-phenyl-1,3-oxazinan-5-yl]isoindole-1,3-dione
PubChem CID102122615
Molecular FormulaC24H17N3O6
Molecular Weight443.42 g/mol
Exact Mass443.11
IUPAC Name2-[6-(4-nitrophenyl)-4-oxo-2-phenyl-1,3-oxazinan-5-yl]isoindole-1,3-dione
SMILESO=C1NC(c2ccccc2)OC(c2ccc([N+](=O)[O-])cc2)C1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H17N3O6/c28-21-19(26-23(29)17-8-4-5-9-18(17)24(26)30)20(14-10-12-16(13-11-14)27(31)32)33-22(25-21)15-6-2-1-3-7-15/h1-13,19-20,22H,(H,25,28)
InChIKeySKKXKTQMFQOVFK-UHFFFAOYSA-N
XLogP3.15
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.42
LogP ≤ 53.15
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2S,6S)-2-(4-nitrophenyl)-6-phenyl-1,3-oxazinan-4-one
CID 102323795
2-[(2S,5S,6R)-4-oxo-6-phenyl-2-[(1S)-1-tri(propan-2-yl)silyloxyethyl]-1,3-oxazinan-5-yl]isoindole-1,3-dione
CID 101130988
(2R,4S,6S)-2,4-bis(4-nitrophenyl)-6-phenyl-1,3-dioxane
CID 100817075
(2R)-3-(4-methoxyphenyl)-2-(4-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9011773
2-[(2S)-5-nitro-2,3-dihydro-1H-inden-2-yl]isoindole-1,3-dione
CID 95608266
2-[2-oxo-4-(sulfanylmethyl)azetidin-3-yl]isoindole-1,3-dione
CID 14587143
(2R)-3-cyclopropyl-2-(4-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9012085
(2S,3S)-3-hydroxy-2-(4-nitrophenyl)-2,3-dihydrochromen-4-one
CID 155544931
1-nitro-4-[(1R,2R)-2-phenylcyclopropyl]benzene
CID 15891688
[(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanol
CID 15678237
3-(4-bromophenyl)-2-(4-nitrophenyl)-1,2-dihydrobenzo[g]quinazolin-4-one
CID 10005101
[(2S,3S)-2-(4-nitrophenyl)-4-oxoazetidin-3-yl] benzoate
CID 15419481

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-nitrophenyl)-4-oxo-2-phenyl-1,3-oxazinan-5-yl]isoindole-1,3-dione?
The IUPAC name of 2-[6-(4-nitrophenyl)-4-oxo-2-phenyl-1,3-oxazinan-5-yl]isoindole-1,3-dione (CID 102122615) is 2-[6-(4-nitrophenyl)-4-oxo-2-phenyl-1,3-oxazinan-5-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[6-(4-nitrophenyl)-4-oxo-2-phenyl-1,3-oxazinan-5-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[6-(4-nitrophenyl)-4-oxo-2-phenyl-1,3-oxazinan-5-yl]isoindole-1,3-dione is O=C1NC(c2ccccc2)OC(c2ccc([N+](=O)[O-])cc2)C1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[6-(4-nitrophenyl)-4-oxo-2-phenyl-1,3-oxazinan-5-yl]isoindole-1,3-dione?
The InChIKey is SKKXKTQMFQOVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O6/c28-21-19(26-23(29)17-8-4-5-9-18(17)24(26)30)20(14-10-12-16(13-11-14)27(31)32)33-22(25-21)15-6-2-1-3-7-15/h1-13,19-20,22H,(H,25,28).
What are the key properties of 2-[6-(4-nitrophenyl)-4-oxo-2-phenyl-1,3-oxazinan-5-yl]isoindole-1,3-dione?
2-[6-(4-nitrophenyl)-4-oxo-2-phenyl-1,3-oxazinan-5-yl]isoindole-1,3-dione has a molecular weight of 443.42 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-nitrophenyl)-4-oxo-2-phenyl-1,3-oxazinan-5-yl]isoindole-1,3-dione is sourced from PubChem (CID 102122615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).