lithium;azetidin-2-one;butane;1,4-dioxane-2,6-dione;3-(4-nitrophenyl)propanoic acid;1-[3-(4-nitrophenyl)propanoyl]azetidin-2-one;3-(4-nitrophenyl)propanoyl chloride;[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]azanium;1-[3-[4-[2-oxo-3-(2-oxopropoxy)propyl]phenyl]propanoyl]azetidin-2-one;thionyl dichloride;chloride

C71H83Cl4LiN8O24S — CID 161211379

IUPAClithium;azetidin-2-one;butane;1,4-dioxane-2,6-dione;3-(4-nitrophenyl)propanoic acid;1-[3-(4-nitrophenyl)propanoyl]azetidin-2-one;3-(4-nitrophenyl)propanoyl chloride;[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]azanium;1-[3-[4-[2-oxo-3-(2-oxopropoxy)propyl]phenyl]propanoyl]azetidin-2-one;thionyl dichloride;chloride
SMILESCC(=O)COCC(=O)Cc1ccc(CCC(=O)N2CCC2=O)cc1.O=C(CCc1ccc([N+](=O)[O-])cc1)N1CCC1=O.O=C(Cl)CCc1ccc([N+](=O)[O-])cc1.O=C(O)CCc1ccc([N+](=O)[O-])cc1.O=C1CCN1.O=C1COCC(=O)O1.O=S(Cl)Cl.[CH2-]CCC.[Cl-].[Li+].[NH3+]c1ccc(CCC(=O)N2CCC2=O)cc1
InChIInChI=1S/C18H21NO5.C12H12N2O4.C12H14N2O2.C9H8ClNO3.C9H9NO4.C4H4O4.C4H9.C3H5NO.Cl2OS.ClH.Li/c1-13(20)11-24-12-16(21)10-15-4-2-14(3-5-15)6-7-17(22)19-9-8-18(19)23;15-11(13-8-7-12(13)16)6-3-9-1-4-10(5-2-9)14(17)18;13-10-4-1-9(2-5-10)3-6-11(15)14-8-7-12(14)16;10-9(12)6-3-7-1-4-8(5-2-7)11(13)14;11-9(12)6-3-7-1-4-8(5-2-7)10(13)14;5-3-1-7-2-4(6)8-3;1-3-4-2;5-3-1-2-4-3;1-4(2)3;;/h2-5H,6-12H2,1H3;1-2,4-5H,3,6-8H2;1-2,4-5H,3,6-8,13H2;1-2,4-5H,3,6H2;1-2,4-5H,3,6H2,(H,11,12);1-2H2;1,3-4H2,2H3;1-2H2,(H,4,5);;1H;/q;;;;;;-1;;;;+1
InChIKeyFOZFDAXAJKKNPE-UHFFFAOYSA-N
MW1613.30 g/mol
LogP1.80
Rot. Bonds25

About lithium;azetidin-2-one;butane;1,4-dioxane-2,6-dione;3-(4-nitrophenyl)propanoic acid;1-[3-(4-nitrophenyl)propanoyl]azetidin-2-one;3-(4-nitrophenyl)propanoyl chloride;[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]azanium;1-[3-[4-[2-oxo-3-(2-oxopropoxy)propyl]phenyl]propanoyl]azetidin-2-one;thionyl dichloride;chloride

lithium;azetidin-2-one;butane;1,4-dioxane-2,6-dione;3-(4-nitrophenyl)propanoic acid;1-[3-(4-nitrophenyl)propanoyl]azetidin-2-one;3-(4-nitrophenyl)propanoyl chloride;[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]azanium;1-[3-[4-[2-oxo-3-(2-oxopropoxy)propyl]phenyl]propanoyl]azetidin-2-one;thionyl dichloride;chloride (PubChem CID 161211379) has the molecular formula C71H83Cl4LiN8O24S and a molecular weight of 1613.30 g/mol. Its IUPAC name is lithium;azetidin-2-one;butane;1,4-dioxane-2,6-dione;3-(4-nitrophenyl)propanoic acid;1-[3-(4-nitrophenyl)propanoyl]azetidin-2-one;3-(4-nitrophenyl)propanoyl chloride;[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]azanium;1-[3-[4-[2-oxo-3-(2-oxopropoxy)propyl]phenyl]propanoyl]azetidin-2-one;thionyl dichloride;chloride.

Molecular Properties

Compound Namelithium;azetidin-2-one;butane;1,4-dioxane-2,6-dione;3-(4-nitrophenyl)propanoic acid;1-[3-(4-nitrophenyl)propanoyl]azetidin-2-one;3-(4-nitrophenyl)propanoyl chloride;[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]azanium;1-[3-[4-[2-oxo-3-(2-oxopropoxy)propyl]phenyl]propanoyl]azetidin-2-one;thionyl dichloride;chloride
PubChem CID161211379
Molecular FormulaC71H83Cl4LiN8O24S
Molecular Weight1613.30 g/mol
Exact Mass1610.42
IUPAC Namelithium;azetidin-2-one;butane;1,4-dioxane-2,6-dione;3-(4-nitrophenyl)propanoic acid;1-[3-(4-nitrophenyl)propanoyl]azetidin-2-one;3-(4-nitrophenyl)propanoyl chloride;[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]azanium;1-[3-[4-[2-oxo-3-(2-oxopropoxy)propyl]phenyl]propanoyl]azetidin-2-one;thionyl dichloride;chloride
SMILESCC(=O)COCC(=O)Cc1ccc(CCC(=O)N2CCC2=O)cc1.O=C(CCc1ccc([N+](=O)[O-])cc1)N1CCC1=O.O=C(Cl)CCc1ccc([N+](=O)[O-])cc1.O=C(O)CCc1ccc([N+](=O)[O-])cc1.O=C1CCN1.O=C1COCC(=O)O1.O=S(Cl)Cl.[CH2-]CCC.[Cl-].[Li+].[NH3+]c1ccc(CCC(=O)N2CCC2=O)cc1
InChIInChI=1S/C18H21NO5.C12H12N2O4.C12H14N2O2.C9H8ClNO3.C9H9NO4.C4H4O4.C4H9.C3H5NO.Cl2OS.ClH.Li/c1-13(20)11-24-12-16(21)10-15-4-2-14(3-5-15)6-7-17(22)19-9-8-18(19)23;15-11(13-8-7-12(13)16)6-3-9-1-4-10(5-2-9)14(17)18;13-10-4-1-9(2-5-10)3-6-11(15)14-8-7-12(14)16;10-9(12)6-3-7-1-4-8(5-2-7)11(13)14;11-9(12)6-3-7-1-4-8(5-2-7)10(13)14;5-3-1-7-2-4(6)8-3;1-3-4-2;5-3-1-2-4-3;1-4(2)3;;/h2-5H,6-12H2,1H3;1-2,4-5H,3,6-8H2;1-2,4-5H,3,6-8,13H2;1-2,4-5H,3,6H2;1-2,4-5H,3,6H2,(H,11,12);1-2H2;1,3-4H2,2H3;1-2H2,(H,4,5);;1H;/q;;;;;;-1;;;;+1
InChIKeyFOZFDAXAJKKNPE-UHFFFAOYSA-N
XLogP1.80
TPSA465.71 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds25
Heavy Atoms109
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001613.30
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze lithium;azetidin-2-one;butane;1,4-dioxane-2,6-dione;3-(4-nitrophenyl)propanoic acid;1-[3-(4-nitrophenyl)propanoyl]azetidin-2-one;3-(4-nitrophenyl)propanoyl chloride;[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]azanium;1-[3-[4-[2-oxo-3-(2-oxopropoxy)propyl]phenyl]propanoyl]azetidin-2-one;thionyl dichloride;chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;azetidin-2-one;butane;1,4-dioxane-2,6-dione;3-(4-nitrophenyl)propanoic acid;1-[3-(4-nitrophenyl)propanoyl]azetidin-2-one;3-(4-nitrophenyl)propanoyl chloride;[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]azanium;1-[3-[4-[2-oxo-3-(2-oxopropoxy)propyl]phenyl]propanoyl]azetidin-2-one;thionyl dichloride;chloride?
The IUPAC name of lithium;azetidin-2-one;butane;1,4-dioxane-2,6-dione;3-(4-nitrophenyl)propanoic acid;1-[3-(4-nitrophenyl)propanoyl]azetidin-2-one;3-(4-nitrophenyl)propanoyl chloride;[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]azanium;1-[3-[4-[2-oxo-3-(2-oxopropoxy)propyl]phenyl]propanoyl]azetidin-2-one;thionyl dichloride;chloride (CID 161211379) is lithium;azetidin-2-one;butane;1,4-dioxane-2,6-dione;3-(4-nitrophenyl)propanoic acid;1-[3-(4-nitrophenyl)propanoyl]azetidin-2-one;3-(4-nitrophenyl)propanoyl chloride;[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]azanium;1-[3-[4-[2-oxo-3-(2-oxopropoxy)propyl]phenyl]propanoyl]azetidin-2-one;thionyl dichloride;chloride.
What is the SMILES notation for lithium;azetidin-2-one;butane;1,4-dioxane-2,6-dione;3-(4-nitrophenyl)propanoic acid;1-[3-(4-nitrophenyl)propanoyl]azetidin-2-one;3-(4-nitrophenyl)propanoyl chloride;[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]azanium;1-[3-[4-[2-oxo-3-(2-oxopropoxy)propyl]phenyl]propanoyl]azetidin-2-one;thionyl dichloride;chloride?
The canonical SMILES for lithium;azetidin-2-one;butane;1,4-dioxane-2,6-dione;3-(4-nitrophenyl)propanoic acid;1-[3-(4-nitrophenyl)propanoyl]azetidin-2-one;3-(4-nitrophenyl)propanoyl chloride;[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]azanium;1-[3-[4-[2-oxo-3-(2-oxopropoxy)propyl]phenyl]propanoyl]azetidin-2-one;thionyl dichloride;chloride is CC(=O)COCC(=O)Cc1ccc(CCC(=O)N2CCC2=O)cc1.O=C(CCc1ccc([N+](=O)[O-])cc1)N1CCC1=O.O=C(Cl)CCc1ccc([N+](=O)[O-])cc1.O=C(O)CCc1ccc([N+](=O)[O-])cc1.O=C1CCN1.O=C1COCC(=O)O1.O=S(Cl)Cl.[CH2-]CCC.[Cl-].[Li+].[NH3+]c1ccc(CCC(=O)N2CCC2=O)cc1.
What is the InChIKey of lithium;azetidin-2-one;butane;1,4-dioxane-2,6-dione;3-(4-nitrophenyl)propanoic acid;1-[3-(4-nitrophenyl)propanoyl]azetidin-2-one;3-(4-nitrophenyl)propanoyl chloride;[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]azanium;1-[3-[4-[2-oxo-3-(2-oxopropoxy)propyl]phenyl]propanoyl]azetidin-2-one;thionyl dichloride;chloride?
The InChIKey is FOZFDAXAJKKNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5.C12H12N2O4.C12H14N2O2.C9H8ClNO3.C9H9NO4.C4H4O4.C4H9.C3H5NO.Cl2OS.ClH.Li/c1-13(20)11-24-12-16(21)10-15-4-2-14(3-5-15)6-7-17(22)19-9-8-18(19)23;15-11(13-8-7-12(13)16)6-3-9-1-4-10(5-2-9)14(17)18;13-10-4-1-9(2-5-10)3-6-11(15)14-8-7-12(14)16;10-9(12)6-3-7-1-4-8(5-2-7)11(13)14;11-9(12)6-3-7-1-4-8(5-2-7)10(13)14;5-3-1-7-2-4(6)8-3;1-3-4-2;5-3-1-2-4-3;1-4(2)3;;/h2-5H,6-12H2,1H3;1-2,4-5H,3,6-8H2;1-2,4-5H,3,6-8,13H2;1-2,4-5H,3,6H2;1-2,4-5H,3,6H2,(H,11,12);1-2H2;1,3-4H2,2H3;1-2H2,(H,4,5);;1H;/q;;;;;;-1;;;;+1.
What are the key properties of lithium;azetidin-2-one;butane;1,4-dioxane-2,6-dione;3-(4-nitrophenyl)propanoic acid;1-[3-(4-nitrophenyl)propanoyl]azetidin-2-one;3-(4-nitrophenyl)propanoyl chloride;[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]azanium;1-[3-[4-[2-oxo-3-(2-oxopropoxy)propyl]phenyl]propanoyl]azetidin-2-one;thionyl dichloride;chloride?
lithium;azetidin-2-one;butane;1,4-dioxane-2,6-dione;3-(4-nitrophenyl)propanoic acid;1-[3-(4-nitrophenyl)propanoyl]azetidin-2-one;3-(4-nitrophenyl)propanoyl chloride;[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]azanium;1-[3-[4-[2-oxo-3-(2-oxopropoxy)propyl]phenyl]propanoyl]azetidin-2-one;thionyl dichloride;chloride has a molecular weight of 1613.30 g/mol, XLogP of 1.80, 25 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;azetidin-2-one;butane;1,4-dioxane-2,6-dione;3-(4-nitrophenyl)propanoic acid;1-[3-(4-nitrophenyl)propanoyl]azetidin-2-one;3-(4-nitrophenyl)propanoyl chloride;[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]azanium;1-[3-[4-[2-oxo-3-(2-oxopropoxy)propyl]phenyl]propanoyl]azetidin-2-one;thionyl dichloride;chloride is sourced from PubChem (CID 161211379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).