1-(4-bromophenyl)-4-(4-nitrophenyl)-3-phenylazetidin-2-one

C21H15BrN2O3 — CID 15159107

IUPAC1-(4-bromophenyl)-4-(4-nitrophenyl)-3-phenylazetidin-2-one
SMILESO=C1C(c2ccccc2)C(c2ccc([N+](=O)[O-])cc2)N1c1ccc(Br)cc1
InChIInChI=1S/C21H15BrN2O3/c22-16-8-12-17(13-9-16)23-20(15-6-10-18(11-7-15)24(26)27)19(21(23)25)14-4-2-1-3-5-14/h1-13,19-20H
InChIKeyOUTYJPXPAZHIRF-UHFFFAOYSA-N
MW423.27 g/mol
LogP5.23
Rot. Bonds4

About 1-(4-bromophenyl)-4-(4-nitrophenyl)-3-phenylazetidin-2-one

1-(4-bromophenyl)-4-(4-nitrophenyl)-3-phenylazetidin-2-one (PubChem CID 15159107) has the molecular formula C21H15BrN2O3 and a molecular weight of 423.27 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-(4-nitrophenyl)-3-phenylazetidin-2-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-4-(4-nitrophenyl)-3-phenylazetidin-2-one
PubChem CID15159107
Molecular FormulaC21H15BrN2O3
Molecular Weight423.27 g/mol
Exact Mass422.03
IUPAC Name1-(4-bromophenyl)-4-(4-nitrophenyl)-3-phenylazetidin-2-one
SMILESO=C1C(c2ccccc2)C(c2ccc([N+](=O)[O-])cc2)N1c1ccc(Br)cc1
InChIInChI=1S/C21H15BrN2O3/c22-16-8-12-17(13-9-16)23-20(15-6-10-18(11-7-15)24(26)27)19(21(23)25)14-4-2-1-3-5-14/h1-13,19-20H
InChIKeyOUTYJPXPAZHIRF-UHFFFAOYSA-N
XLogP5.23
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.27
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(3S,4S)-4-(3-nitrophenyl)-1,3-diphenylazetidin-2-one
CID 102287574
(3S,3aR,6aR)-3-(4-bromophenyl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51523632
(3S,4R)-4-(4-chlorophenyl)-1,3-diphenylazetidin-2-one
CID 71385795
(3R,4S)-1,4-bis(4-methoxyphenyl)-3-phenylazetidin-2-one
CID 101388237
1-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 2890495
1-(4-methylphenyl)-4-(4-nitrophenyl)-3-phenoxyazetidin-2-one
CID 12509594
4-(4-fluorophenyl)-1-(4-iodophenyl)-3-phenylazetidin-2-one
CID 15159091
CID 134919408
CID 134919408
[(3S,4R)-2-oxo-1,4-diphenylazetidin-3-yl] 4-nitrobenzenesulfonate
CID 10645988
2-[1-(4-bromophenyl)-2-oxo-4-phenylazetidin-3-yl]isoindole-1,3-dione
CID 2855122
4-(4-methoxyphenyl)-3-(4-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
CID 67243271
(4E)-1,5-bis(4-bromophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 6222515

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-(4-nitrophenyl)-3-phenylazetidin-2-one?
The IUPAC name of 1-(4-bromophenyl)-4-(4-nitrophenyl)-3-phenylazetidin-2-one (CID 15159107) is 1-(4-bromophenyl)-4-(4-nitrophenyl)-3-phenylazetidin-2-one.
What is the SMILES notation for 1-(4-bromophenyl)-4-(4-nitrophenyl)-3-phenylazetidin-2-one?
The canonical SMILES for 1-(4-bromophenyl)-4-(4-nitrophenyl)-3-phenylazetidin-2-one is O=C1C(c2ccccc2)C(c2ccc([N+](=O)[O-])cc2)N1c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-4-(4-nitrophenyl)-3-phenylazetidin-2-one?
The InChIKey is OUTYJPXPAZHIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN2O3/c22-16-8-12-17(13-9-16)23-20(15-6-10-18(11-7-15)24(26)27)19(21(23)25)14-4-2-1-3-5-14/h1-13,19-20H.
What are the key properties of 1-(4-bromophenyl)-4-(4-nitrophenyl)-3-phenylazetidin-2-one?
1-(4-bromophenyl)-4-(4-nitrophenyl)-3-phenylazetidin-2-one has a molecular weight of 423.27 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-4-(4-nitrophenyl)-3-phenylazetidin-2-one is sourced from PubChem (CID 15159107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).