3,6-bis(4-nitrophenyl)-4-thiophen-2-yl-1,3-oxazinan-2-one

C20H15N3O6S — CID 52937999

IUPAC3,6-bis(4-nitrophenyl)-4-thiophen-2-yl-1,3-oxazinan-2-one
SMILESO=C1OC(c2ccc([N+](=O)[O-])cc2)CC(c2cccs2)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H15N3O6S/c24-20-21(14-7-9-16(10-8-14)23(27)28)17(19-2-1-11-30-19)12-18(29-20)13-3-5-15(6-4-13)22(25)26/h1-11,17-18H,12H2
InChIKeyRDHPQNYKOJSOLY-UHFFFAOYSA-N
MW425.42 g/mol
LogP5.39
Rot. Bonds5

About 3,6-bis(4-nitrophenyl)-4-thiophen-2-yl-1,3-oxazinan-2-one

3,6-bis(4-nitrophenyl)-4-thiophen-2-yl-1,3-oxazinan-2-one (PubChem CID 52937999) has the molecular formula C20H15N3O6S and a molecular weight of 425.42 g/mol. Its IUPAC name is 3,6-bis(4-nitrophenyl)-4-thiophen-2-yl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3,6-bis(4-nitrophenyl)-4-thiophen-2-yl-1,3-oxazinan-2-one
PubChem CID52937999
Molecular FormulaC20H15N3O6S
Molecular Weight425.42 g/mol
Exact Mass425.07
IUPAC Name3,6-bis(4-nitrophenyl)-4-thiophen-2-yl-1,3-oxazinan-2-one
SMILESO=C1OC(c2ccc([N+](=O)[O-])cc2)CC(c2cccs2)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H15N3O6S/c24-20-21(14-7-9-16(10-8-14)23(27)28)17(19-2-1-11-30-19)12-18(29-20)13-3-5-15(6-4-13)22(25)26/h1-11,17-18H,12H2
InChIKeyRDHPQNYKOJSOLY-UHFFFAOYSA-N
XLogP5.39
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.42
LogP ≤ 55.39
H-Bond Donors ≤ 50
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

1-(4-nitrophenyl)-4-thiophen-2-ylazetidin-2-one
CID 15496312
6-(4-chlorophenyl)-4-(furan-2-yl)-3-(4-nitrophenyl)-1,3-oxazinan-2-one
CID 52938362
(2R,4S,6S)-2,4-bis(4-nitrophenyl)-6-phenyl-1,3-dioxane
CID 100817075
4-(2-hydroxyphenyl)-3-(4-nitrophenyl)-1,3-oxazetidin-2-one
CID 139218927
(4R,6R)-3,6-bis(4-chlorophenyl)-4-thiophen-2-yl-1,3-oxazinane
CID 51357323
1-(4-nitrophenyl)sulfonyl-2-thiophen-2-ylpyrrolidine
CID 43001355
2-(4-nitrophenyl)sulfanyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 51152877
(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622581
2-(4-nitrophenyl)-1,3-benzodioxole
CID 53305093
4-methyl-3-(4-nitrophenyl)-1,3-oxazolidin-2-one
CID 86166226
3-(4-nitrophenyl)-2-sulfanyl-1,3-thiazolidin-4-one
CID 141361496
(2R,5R)-2,5-bis(4-nitrophenyl)oxolane
CID 14770197

Frequently Asked Questions

What is the IUPAC name of 3,6-bis(4-nitrophenyl)-4-thiophen-2-yl-1,3-oxazinan-2-one?
The IUPAC name of 3,6-bis(4-nitrophenyl)-4-thiophen-2-yl-1,3-oxazinan-2-one (CID 52937999) is 3,6-bis(4-nitrophenyl)-4-thiophen-2-yl-1,3-oxazinan-2-one.
What is the SMILES notation for 3,6-bis(4-nitrophenyl)-4-thiophen-2-yl-1,3-oxazinan-2-one?
The canonical SMILES for 3,6-bis(4-nitrophenyl)-4-thiophen-2-yl-1,3-oxazinan-2-one is O=C1OC(c2ccc([N+](=O)[O-])cc2)CC(c2cccs2)N1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3,6-bis(4-nitrophenyl)-4-thiophen-2-yl-1,3-oxazinan-2-one?
The InChIKey is RDHPQNYKOJSOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O6S/c24-20-21(14-7-9-16(10-8-14)23(27)28)17(19-2-1-11-30-19)12-18(29-20)13-3-5-15(6-4-13)22(25)26/h1-11,17-18H,12H2.
What are the key properties of 3,6-bis(4-nitrophenyl)-4-thiophen-2-yl-1,3-oxazinan-2-one?
3,6-bis(4-nitrophenyl)-4-thiophen-2-yl-1,3-oxazinan-2-one has a molecular weight of 425.42 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(4-nitrophenyl)-4-thiophen-2-yl-1,3-oxazinan-2-one is sourced from PubChem (CID 52937999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).