2-(4-chloro-2-fluoro-5-nitrophenyl)isoindole-1,3-dione;2-(4-chloro-2-fluorophenyl)isoindole-1,3-dione

C28H13Cl2F2N3O6 — CID 158663504

IUPAC2-(4-chloro-2-fluoro-5-nitrophenyl)isoindole-1,3-dione;2-(4-chloro-2-fluorophenyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1cc([N+](=O)[O-])c(Cl)cc1F.O=C1c2ccccc2C(=O)N1c1ccc(Cl)cc1F
InChIInChI=1S/C14H6ClFN2O4.C14H7ClFNO2/c15-9-5-10(16)12(6-11(9)18(21)22)17-13(19)7-3-1-2-4-8(7)14(17)20;15-8-5-6-12(11(16)7-8)17-13(18)9-3-1-2-4-10(9)14(17)19/h1-6H;1-7H
InChIKeyIDBBQEFOXBQGPT-UHFFFAOYSA-N
MW596.33 g/mol
LogP6.47
Rot. Bonds3

About 2-(4-chloro-2-fluoro-5-nitrophenyl)isoindole-1,3-dione;2-(4-chloro-2-fluorophenyl)isoindole-1,3-dione

2-(4-chloro-2-fluoro-5-nitrophenyl)isoindole-1,3-dione;2-(4-chloro-2-fluorophenyl)isoindole-1,3-dione (PubChem CID 158663504) has the molecular formula C28H13Cl2F2N3O6 and a molecular weight of 596.33 g/mol. Its IUPAC name is 2-(4-chloro-2-fluoro-5-nitrophenyl)isoindole-1,3-dione;2-(4-chloro-2-fluorophenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-chloro-2-fluoro-5-nitrophenyl)isoindole-1,3-dione;2-(4-chloro-2-fluorophenyl)isoindole-1,3-dione
PubChem CID158663504
Molecular FormulaC28H13Cl2F2N3O6
Molecular Weight596.33 g/mol
Exact Mass595.01
IUPAC Name2-(4-chloro-2-fluoro-5-nitrophenyl)isoindole-1,3-dione;2-(4-chloro-2-fluorophenyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1cc([N+](=O)[O-])c(Cl)cc1F.O=C1c2ccccc2C(=O)N1c1ccc(Cl)cc1F
InChIInChI=1S/C14H6ClFN2O4.C14H7ClFNO2/c15-9-5-10(16)12(6-11(9)18(21)22)17-13(19)7-3-1-2-4-8(7)14(17)20;15-8-5-6-12(11(16)7-8)17-13(18)9-3-1-2-4-10(9)14(17)19/h1-6H;1-7H
InChIKeyIDBBQEFOXBQGPT-UHFFFAOYSA-N
XLogP6.47
TPSA117.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.33
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(4-chloro-2-methylphenyl)-4-nitroisoindole-1,3-dione
CID 5110936
2-(3-chloro-4-nitrophenyl)isoindole-1,3-dione
CID 168515991
2-(2-chloro-5-nitrophenyl)isoindole-1,3-dione
CID 677455
2-(2-nitro-4-phenylphenyl)isoindole-1,3-dione
CID 3412114
2-(4-chloro-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 23800567
5-chloro-1-[(2-nitrophenyl)methyl]indole-2,3-dione
CID 15150642
2-(4-methoxy-2-nitrophenyl)isoindole-1,3-dione
CID 619974
2-[(3-chloro-4-nitrophenyl)methyl]isoindole-1,3-dione
CID 67300541
2-[(4-chloro-3-nitrophenyl)methyl]isoindole-1,3-dione
CID 18621850
2-(4-tert-butyl-2-chloro-6-nitrophenyl)isoindole-1,3-dione
CID 168516993
4-chloro-1-(2-chlorophenyl)-2-nitrobenzene
CID 175258433
2-(2,4-dichlorophenyl)-5,8-dinitrobenzo[de]isoquinoline-1,3-dione
CID 4648631

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluoro-5-nitrophenyl)isoindole-1,3-dione;2-(4-chloro-2-fluorophenyl)isoindole-1,3-dione?
The IUPAC name of 2-(4-chloro-2-fluoro-5-nitrophenyl)isoindole-1,3-dione;2-(4-chloro-2-fluorophenyl)isoindole-1,3-dione (CID 158663504) is 2-(4-chloro-2-fluoro-5-nitrophenyl)isoindole-1,3-dione;2-(4-chloro-2-fluorophenyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(4-chloro-2-fluoro-5-nitrophenyl)isoindole-1,3-dione;2-(4-chloro-2-fluorophenyl)isoindole-1,3-dione?
The canonical SMILES for 2-(4-chloro-2-fluoro-5-nitrophenyl)isoindole-1,3-dione;2-(4-chloro-2-fluorophenyl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1cc([N+](=O)[O-])c(Cl)cc1F.O=C1c2ccccc2C(=O)N1c1ccc(Cl)cc1F.
What is the InChIKey of 2-(4-chloro-2-fluoro-5-nitrophenyl)isoindole-1,3-dione;2-(4-chloro-2-fluorophenyl)isoindole-1,3-dione?
The InChIKey is IDBBQEFOXBQGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6ClFN2O4.C14H7ClFNO2/c15-9-5-10(16)12(6-11(9)18(21)22)17-13(19)7-3-1-2-4-8(7)14(17)20;15-8-5-6-12(11(16)7-8)17-13(18)9-3-1-2-4-10(9)14(17)19/h1-6H;1-7H.
What are the key properties of 2-(4-chloro-2-fluoro-5-nitrophenyl)isoindole-1,3-dione;2-(4-chloro-2-fluorophenyl)isoindole-1,3-dione?
2-(4-chloro-2-fluoro-5-nitrophenyl)isoindole-1,3-dione;2-(4-chloro-2-fluorophenyl)isoindole-1,3-dione has a molecular weight of 596.33 g/mol, XLogP of 6.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluoro-5-nitrophenyl)isoindole-1,3-dione;2-(4-chloro-2-fluorophenyl)isoindole-1,3-dione is sourced from PubChem (CID 158663504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).