1-(4-nitrophenyl)-4-thiophen-2-ylazetidin-2-one

C13H10N2O3S — CID 15496312

IUPAC1-(4-nitrophenyl)-4-thiophen-2-ylazetidin-2-one
SMILESO=C1CC(c2cccs2)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H10N2O3S/c16-13-8-11(12-2-1-7-19-12)14(13)9-3-5-10(6-4-9)15(17)18/h1-7,11H,8H2
InChIKeyLUGUFHXEAWLVHU-UHFFFAOYSA-N
MW274.30 g/mol
LogP3.13
Rot. Bonds3

About 1-(4-nitrophenyl)-4-thiophen-2-ylazetidin-2-one

1-(4-nitrophenyl)-4-thiophen-2-ylazetidin-2-one (PubChem CID 15496312) has the molecular formula C13H10N2O3S and a molecular weight of 274.30 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-4-thiophen-2-ylazetidin-2-one.

Molecular Properties

Compound Name1-(4-nitrophenyl)-4-thiophen-2-ylazetidin-2-one
PubChem CID15496312
Molecular FormulaC13H10N2O3S
Molecular Weight274.30 g/mol
Exact Mass274.04
IUPAC Name1-(4-nitrophenyl)-4-thiophen-2-ylazetidin-2-one
SMILESO=C1CC(c2cccs2)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H10N2O3S/c16-13-8-11(12-2-1-7-19-12)14(13)9-3-5-10(6-4-9)15(17)18/h1-7,11H,8H2
InChIKeyLUGUFHXEAWLVHU-UHFFFAOYSA-N
XLogP3.13
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 53.13
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

1-(4-hydroxyphenyl)-4-thiophen-2-ylazetidin-2-one
CID 15496310
3,6-bis(4-nitrophenyl)-4-thiophen-2-yl-1,3-oxazinan-2-one
CID 52937999
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
1-(2-fluoro-4-nitrophenyl)-2-thiophen-2-ylpyrrolidine
CID 42960310
3-(4-nitrophenyl)-2-sulfanyl-1,3-thiazolidin-4-one
CID 141361496
N-(2-methoxy-5-nitrophenyl)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide
CID 55363435
(3S,3aR,6aR)-2-(4-chlorophenyl)-5-(4-nitrophenyl)-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124712180
1-(4-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium
CID 7060343
1-(4-nitrophenyl)-3-thiophen-2-ylpyrazol-5-amine
CID 43381256
(3R)-1-(4-nitrophenyl)-3-piperidin-1-ylpyrrolidine-2,5-dione
CID 7310610

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-4-thiophen-2-ylazetidin-2-one?
The IUPAC name of 1-(4-nitrophenyl)-4-thiophen-2-ylazetidin-2-one (CID 15496312) is 1-(4-nitrophenyl)-4-thiophen-2-ylazetidin-2-one.
What is the SMILES notation for 1-(4-nitrophenyl)-4-thiophen-2-ylazetidin-2-one?
The canonical SMILES for 1-(4-nitrophenyl)-4-thiophen-2-ylazetidin-2-one is O=C1CC(c2cccs2)N1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitrophenyl)-4-thiophen-2-ylazetidin-2-one?
The InChIKey is LUGUFHXEAWLVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3S/c16-13-8-11(12-2-1-7-19-12)14(13)9-3-5-10(6-4-9)15(17)18/h1-7,11H,8H2.
What are the key properties of 1-(4-nitrophenyl)-4-thiophen-2-ylazetidin-2-one?
1-(4-nitrophenyl)-4-thiophen-2-ylazetidin-2-one has a molecular weight of 274.30 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-4-thiophen-2-ylazetidin-2-one is sourced from PubChem (CID 15496312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).