(4-nitrophenyl)methyl 2-(3,3-dibromo-2-oxo-1-sulfidoazetidin-1-ium-1-yl)-3-methylbut-2-enoate

C15H14Br2N2O5S — CID 88518048

IUPAC(4-nitrophenyl)methyl 2-(3,3-dibromo-2-oxo-1-sulfidoazetidin-1-ium-1-yl)-3-methylbut-2-enoate
SMILESCC(C)=C(C(=O)OCc1ccc([N+](=O)[O-])cc1)[N+]1([S-])CC(Br)(Br)C1=O
InChIInChI=1S/C15H14Br2N2O5S/c1-9(2)12(19(25)8-15(16,17)14(19)21)13(20)24-7-10-3-5-11(6-4-10)18(22)23/h3-6H,7-8H2,1-2H3
InChIKeyVYTKNOALKYVHCZ-UHFFFAOYSA-N
MW494.16 g/mol
LogP3.24
Rot. Bonds5

About (4-nitrophenyl)methyl 2-(3,3-dibromo-2-oxo-1-sulfidoazetidin-1-ium-1-yl)-3-methylbut-2-enoate

(4-nitrophenyl)methyl 2-(3,3-dibromo-2-oxo-1-sulfidoazetidin-1-ium-1-yl)-3-methylbut-2-enoate (PubChem CID 88518048) has the molecular formula C15H14Br2N2O5S and a molecular weight of 494.16 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-(3,3-dibromo-2-oxo-1-sulfidoazetidin-1-ium-1-yl)-3-methylbut-2-enoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-(3,3-dibromo-2-oxo-1-sulfidoazetidin-1-ium-1-yl)-3-methylbut-2-enoate
PubChem CID88518048
Molecular FormulaC15H14Br2N2O5S
Molecular Weight494.16 g/mol
Exact Mass491.90
IUPAC Name(4-nitrophenyl)methyl 2-(3,3-dibromo-2-oxo-1-sulfidoazetidin-1-ium-1-yl)-3-methylbut-2-enoate
SMILESCC(C)=C(C(=O)OCc1ccc([N+](=O)[O-])cc1)[N+]1([S-])CC(Br)(Br)C1=O
InChIInChI=1S/C15H14Br2N2O5S/c1-9(2)12(19(25)8-15(16,17)14(19)21)13(20)24-7-10-3-5-11(6-4-10)18(22)23/h3-6H,7-8H2,1-2H3
InChIKeyVYTKNOALKYVHCZ-UHFFFAOYSA-N
XLogP3.24
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.16
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(4-aminophenyl)methyl acetate;(4-nitrophenyl)methyl acetate
CID 159369560
(4-nitrophenyl)methoxycarbonyl ethaneperoxoate
CID 162688007
1-O-[(4-nitrophenyl)methyl] 2-O-(2,2,2-trichloroethyl) oxalate
CID 70634202
bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
CID 10432242
(4-nitrophenyl)methyl 2-[(2R)-2-acetylsulfanyl-3,3-dibromo-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
CID 54149905
(4-nitrophenyl)methyl (2R)-2-aminopropanoate;hydrobromide
CID 56845406
(4-nitrophenyl)methyl (2S)-2-aminopropanoate;hydrobromide
CID 15924095
(4-nitrophenyl)methyl 4-(3-acetyl-4-oxoazetidin-2-yl)-2-imino-3-oxobutanoate
CID 155229433
(4-nitrophenyl)methyl 4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutanoate
CID 21253089
3-ethylsulfanyl-5-[(4-nitrophenyl)methoxy]-4,5-dioxopentanoate
CID 67902325
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
(2R)-4-hydroxy-2-methyl-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid
CID 57132632

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-(3,3-dibromo-2-oxo-1-sulfidoazetidin-1-ium-1-yl)-3-methylbut-2-enoate?
The IUPAC name of (4-nitrophenyl)methyl 2-(3,3-dibromo-2-oxo-1-sulfidoazetidin-1-ium-1-yl)-3-methylbut-2-enoate (CID 88518048) is (4-nitrophenyl)methyl 2-(3,3-dibromo-2-oxo-1-sulfidoazetidin-1-ium-1-yl)-3-methylbut-2-enoate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-(3,3-dibromo-2-oxo-1-sulfidoazetidin-1-ium-1-yl)-3-methylbut-2-enoate?
The canonical SMILES for (4-nitrophenyl)methyl 2-(3,3-dibromo-2-oxo-1-sulfidoazetidin-1-ium-1-yl)-3-methylbut-2-enoate is CC(C)=C(C(=O)OCc1ccc([N+](=O)[O-])cc1)[N+]1([S-])CC(Br)(Br)C1=O.
What is the InChIKey of (4-nitrophenyl)methyl 2-(3,3-dibromo-2-oxo-1-sulfidoazetidin-1-ium-1-yl)-3-methylbut-2-enoate?
The InChIKey is VYTKNOALKYVHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Br2N2O5S/c1-9(2)12(19(25)8-15(16,17)14(19)21)13(20)24-7-10-3-5-11(6-4-10)18(22)23/h3-6H,7-8H2,1-2H3.
What are the key properties of (4-nitrophenyl)methyl 2-(3,3-dibromo-2-oxo-1-sulfidoazetidin-1-ium-1-yl)-3-methylbut-2-enoate?
(4-nitrophenyl)methyl 2-(3,3-dibromo-2-oxo-1-sulfidoazetidin-1-ium-1-yl)-3-methylbut-2-enoate has a molecular weight of 494.16 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-(3,3-dibromo-2-oxo-1-sulfidoazetidin-1-ium-1-yl)-3-methylbut-2-enoate is sourced from PubChem (CID 88518048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).