azetidin-2-one;3-(4-nitrophenyl)propanoic acid;1-[3-(4-nitrophenyl)propanoyl]azetidin-2-one;tritritiophosphane

C24H29N4O9P — CID 158904241

IUPACazetidin-2-one;3-(4-nitrophenyl)propanoic acid;1-[3-(4-nitrophenyl)propanoyl]azetidin-2-one;tritritiophosphane
SMILESO=C(CCc1ccc([N+](=O)[O-])cc1)N1CCC1=O.O=C(O)CCc1ccc([N+](=O)[O-])cc1.O=C1CCN1.[3H]P([3H])[3H]
InChIInChI=1S/C12H12N2O4.C9H9NO4.C3H5NO.H3P/c15-11(13-8-7-12(13)16)6-3-9-1-4-10(5-2-9)14(17)18;11-9(12)6-3-7-1-4-8(5-2-7)10(13)14;5-3-1-2-4-3;/h1-2,4-5H,3,6-8H2;1-2,4-5H,3,6H2,(H,11,12);1-2H2,(H,4,5);1H3/i;;;1T3
InChIKeyJFVMOXLMQVUULD-XNZQYOTMSA-N
MW554.51 g/mol
LogP2.46
Rot. Bonds8

About azetidin-2-one;3-(4-nitrophenyl)propanoic acid;1-[3-(4-nitrophenyl)propanoyl]azetidin-2-one;tritritiophosphane

azetidin-2-one;3-(4-nitrophenyl)propanoic acid;1-[3-(4-nitrophenyl)propanoyl]azetidin-2-one;tritritiophosphane (PubChem CID 158904241) has the molecular formula C24H29N4O9P and a molecular weight of 554.51 g/mol. Its IUPAC name is azetidin-2-one;3-(4-nitrophenyl)propanoic acid;1-[3-(4-nitrophenyl)propanoyl]azetidin-2-one;tritritiophosphane.

Molecular Properties

Compound Nameazetidin-2-one;3-(4-nitrophenyl)propanoic acid;1-[3-(4-nitrophenyl)propanoyl]azetidin-2-one;tritritiophosphane
PubChem CID158904241
Molecular FormulaC24H29N4O9P
Molecular Weight554.51 g/mol
Exact Mass554.19
IUPAC Nameazetidin-2-one;3-(4-nitrophenyl)propanoic acid;1-[3-(4-nitrophenyl)propanoyl]azetidin-2-one;tritritiophosphane
SMILESO=C(CCc1ccc([N+](=O)[O-])cc1)N1CCC1=O.O=C(O)CCc1ccc([N+](=O)[O-])cc1.O=C1CCN1.[3H]P([3H])[3H]
InChIInChI=1S/C12H12N2O4.C9H9NO4.C3H5NO.H3P/c15-11(13-8-7-12(13)16)6-3-9-1-4-10(5-2-9)14(17)18;11-9(12)6-3-7-1-4-8(5-2-7)10(13)14;5-3-1-2-4-3;/h1-2,4-5H,3,6-8H2;1-2,4-5H,3,6H2,(H,11,12);1-2H2,(H,4,5);1H3/i;;;1T3
InChIKeyJFVMOXLMQVUULD-XNZQYOTMSA-N
XLogP2.46
TPSA190.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.51
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-nitrophenyl)acetyl]azetidin-2-one
CID 71616492
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;2-[2-oxo-3-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]propoxy]acetic acid;thionyl dichloride;chloride
CID 158840954
lithium;1-[3-(4-aminophenyl)propanoyl]azetidin-2-one;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;2-[2-oxo-3-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]propoxy]acetic acid;thionyl dichloride;chloride
CID 158840953
3-[4-(4-nitrophenoxy)phenyl]propanoic acid
CID 91871996
1-(azetidin-1-yl)-3-(4-nitrophenyl)propan-1-one
CID 69030579
3-(4-nitrophenyl)propanoate
CID 6923582
2-methyl-N-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]prop-2-enamide
CID 134421748
5-(5-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid
CID 155928155
2-[2-(4-nitrophenyl)ethylsulfanyl]acetic acid
CID 43519860
1-[3-[4-[4-[2-(4-methyl-3-oxopentoxy)ethoxy]-2-oxobutyl]phenyl]propanoyl]azetidin-2-one
CID 146915048
2-(4-nitrophenyl)-1-piperazin-1-ylethanone;hydrochloride
CID 119402554
4-[2-(4-nitrophenyl)ethylamino]butanoic acid
CID 43520095

Frequently Asked Questions

What is the IUPAC name of azetidin-2-one;3-(4-nitrophenyl)propanoic acid;1-[3-(4-nitrophenyl)propanoyl]azetidin-2-one;tritritiophosphane?
The IUPAC name of azetidin-2-one;3-(4-nitrophenyl)propanoic acid;1-[3-(4-nitrophenyl)propanoyl]azetidin-2-one;tritritiophosphane (CID 158904241) is azetidin-2-one;3-(4-nitrophenyl)propanoic acid;1-[3-(4-nitrophenyl)propanoyl]azetidin-2-one;tritritiophosphane.
What is the SMILES notation for azetidin-2-one;3-(4-nitrophenyl)propanoic acid;1-[3-(4-nitrophenyl)propanoyl]azetidin-2-one;tritritiophosphane?
The canonical SMILES for azetidin-2-one;3-(4-nitrophenyl)propanoic acid;1-[3-(4-nitrophenyl)propanoyl]azetidin-2-one;tritritiophosphane is O=C(CCc1ccc([N+](=O)[O-])cc1)N1CCC1=O.O=C(O)CCc1ccc([N+](=O)[O-])cc1.O=C1CCN1.[3H]P([3H])[3H].
What is the InChIKey of azetidin-2-one;3-(4-nitrophenyl)propanoic acid;1-[3-(4-nitrophenyl)propanoyl]azetidin-2-one;tritritiophosphane?
The InChIKey is JFVMOXLMQVUULD-XNZQYOTMSA-N. The full InChI is InChI=1S/C12H12N2O4.C9H9NO4.C3H5NO.H3P/c15-11(13-8-7-12(13)16)6-3-9-1-4-10(5-2-9)14(17)18;11-9(12)6-3-7-1-4-8(5-2-7)10(13)14;5-3-1-2-4-3;/h1-2,4-5H,3,6-8H2;1-2,4-5H,3,6H2,(H,11,12);1-2H2,(H,4,5);1H3/i;;;1T3.
What are the key properties of azetidin-2-one;3-(4-nitrophenyl)propanoic acid;1-[3-(4-nitrophenyl)propanoyl]azetidin-2-one;tritritiophosphane?
azetidin-2-one;3-(4-nitrophenyl)propanoic acid;1-[3-(4-nitrophenyl)propanoyl]azetidin-2-one;tritritiophosphane has a molecular weight of 554.51 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-2-one;3-(4-nitrophenyl)propanoic acid;1-[3-(4-nitrophenyl)propanoyl]azetidin-2-one;tritritiophosphane is sourced from PubChem (CID 158904241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).