dipotassium;2-[3-(4-fluoro-2-nitrophenoxy)propyl]isoindole-1,3-dione;carbonate

C18H13FK2N2O8 — CID 157050689

IUPACdipotassium;2-[3-(4-fluoro-2-nitrophenoxy)propyl]isoindole-1,3-dione;carbonate
SMILESO=C([O-])[O-].O=C1c2ccccc2C(=O)N1CCCOc1ccc(F)cc1[N+](=O)[O-].[K+].[K+]
InChIInChI=1S/C17H13FN2O5.CH2O3.2K/c18-11-6-7-15(14(10-11)20(23)24)25-9-3-8-19-16(21)12-4-1-2-5-13(12)17(19)22;2-1(3)4;;/h1-2,4-7,10H,3,8-9H2;(H2,2,3,4);;/q;;2*+1/p-2
InChIKeyAAEAACBYSZMNND-UHFFFAOYSA-L
MW482.50 g/mol
LogP-5.64
Rot. Bonds6

About dipotassium;2-[3-(4-fluoro-2-nitrophenoxy)propyl]isoindole-1,3-dione;carbonate

dipotassium;2-[3-(4-fluoro-2-nitrophenoxy)propyl]isoindole-1,3-dione;carbonate (PubChem CID 157050689) has the molecular formula C18H13FK2N2O8 and a molecular weight of 482.50 g/mol. Its IUPAC name is dipotassium;2-[3-(4-fluoro-2-nitrophenoxy)propyl]isoindole-1,3-dione;carbonate.

Molecular Properties

Compound Namedipotassium;2-[3-(4-fluoro-2-nitrophenoxy)propyl]isoindole-1,3-dione;carbonate
PubChem CID157050689
Molecular FormulaC18H13FK2N2O8
Molecular Weight482.50 g/mol
Exact Mass481.99
IUPAC Namedipotassium;2-[3-(4-fluoro-2-nitrophenoxy)propyl]isoindole-1,3-dione;carbonate
SMILESO=C([O-])[O-].O=C1c2ccccc2C(=O)N1CCCOc1ccc(F)cc1[N+](=O)[O-].[K+].[K+]
InChIInChI=1S/C17H13FN2O5.CH2O3.2K/c18-11-6-7-15(14(10-11)20(23)24)25-9-3-8-19-16(21)12-4-1-2-5-13(12)17(19)22;2-1(3)4;;/h1-2,4-7,10H,3,8-9H2;(H2,2,3,4);;/q;;2*+1/p-2
InChIKeyAAEAACBYSZMNND-UHFFFAOYSA-L
XLogP-5.64
TPSA152.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.50
LogP ≤ 5-5.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(2-nitrophenoxy)pentyl]isoindole-1,3-dione
CID 90431397
2-[4-(2-bromo-4-fluorophenoxy)butyl]isoindole-1,3-dione
CID 112788012
2-[4-(2-chloro-4-fluorophenoxy)butyl]isoindole-1,3-dione
CID 112787288
2-[5-(2-hydroxy-4-nitrophenoxy)pentyl]isoindole-1,3-dione
CID 154108109
5-(4-fluoro-2-nitrophenoxy)pentan-2-one
CID 62369027
1-(3-bromopropoxy)-4-fluoro-2-nitrobenzene
CID 62368338
2-[10-(5-chloro-2-methyl-4-nitrophenoxy)decyl]isoindole-1,3-dione
CID 46927983
2-[4-(3-methyl-2-nitrophenoxy)butyl]isoindole-1,3-dione
CID 112828307
hydrazinyl 3-(4-fluoro-2-nitrophenoxy)propanoate
CID 66339484
5-(4-fluoro-2-nitrophenoxy)pentanehydrazide
CID 63568590
2-[3-(4-nitrophenoxy)propyl]isoindole-1,3-dione
CID 11151533
2-[2-(2-ethoxy-5-fluorophenoxy)ethyl]isoindole-1,3-dione
CID 22157085

Frequently Asked Questions

What is the IUPAC name of dipotassium;2-[3-(4-fluoro-2-nitrophenoxy)propyl]isoindole-1,3-dione;carbonate?
The IUPAC name of dipotassium;2-[3-(4-fluoro-2-nitrophenoxy)propyl]isoindole-1,3-dione;carbonate (CID 157050689) is dipotassium;2-[3-(4-fluoro-2-nitrophenoxy)propyl]isoindole-1,3-dione;carbonate.
What is the SMILES notation for dipotassium;2-[3-(4-fluoro-2-nitrophenoxy)propyl]isoindole-1,3-dione;carbonate?
The canonical SMILES for dipotassium;2-[3-(4-fluoro-2-nitrophenoxy)propyl]isoindole-1,3-dione;carbonate is O=C([O-])[O-].O=C1c2ccccc2C(=O)N1CCCOc1ccc(F)cc1[N+](=O)[O-].[K+].[K+].
What is the InChIKey of dipotassium;2-[3-(4-fluoro-2-nitrophenoxy)propyl]isoindole-1,3-dione;carbonate?
The InChIKey is AAEAACBYSZMNND-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H13FN2O5.CH2O3.2K/c18-11-6-7-15(14(10-11)20(23)24)25-9-3-8-19-16(21)12-4-1-2-5-13(12)17(19)22;2-1(3)4;;/h1-2,4-7,10H,3,8-9H2;(H2,2,3,4);;/q;;2*+1/p-2.
What are the key properties of dipotassium;2-[3-(4-fluoro-2-nitrophenoxy)propyl]isoindole-1,3-dione;carbonate?
dipotassium;2-[3-(4-fluoro-2-nitrophenoxy)propyl]isoindole-1,3-dione;carbonate has a molecular weight of 482.50 g/mol, XLogP of -5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;2-[3-(4-fluoro-2-nitrophenoxy)propyl]isoindole-1,3-dione;carbonate is sourced from PubChem (CID 157050689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).