2-[(2-chloro-4-fluorophenyl)methyl]-4-nitroisoindole-1,3-dione

C15H8ClFN2O4 — CID 2460910

IUPAC2-[(2-chloro-4-fluorophenyl)methyl]-4-nitroisoindole-1,3-dione
SMILESO=C1c2cccc([N+](=O)[O-])c2C(=O)N1Cc1ccc(F)cc1Cl
InChIInChI=1S/C15H8ClFN2O4/c16-11-6-9(17)5-4-8(11)7-18-14(20)10-2-1-3-12(19(22)23)13(10)15(18)21/h1-6H,7H2
InChIKeyBYUYABKLGIDTPV-UHFFFAOYSA-N
MW334.69 g/mol
LogP3.18
Rot. Bonds3

About 2-[(2-chloro-4-fluorophenyl)methyl]-4-nitroisoindole-1,3-dione

2-[(2-chloro-4-fluorophenyl)methyl]-4-nitroisoindole-1,3-dione (PubChem CID 2460910) has the molecular formula C15H8ClFN2O4 and a molecular weight of 334.69 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methyl]-4-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methyl]-4-nitroisoindole-1,3-dione
PubChem CID2460910
Molecular FormulaC15H8ClFN2O4
Molecular Weight334.69 g/mol
Exact Mass334.02
IUPAC Name2-[(2-chloro-4-fluorophenyl)methyl]-4-nitroisoindole-1,3-dione
SMILESO=C1c2cccc([N+](=O)[O-])c2C(=O)N1Cc1ccc(F)cc1Cl
InChIInChI=1S/C15H8ClFN2O4/c16-11-6-9(17)5-4-8(11)7-18-14(20)10-2-1-3-12(19(22)23)13(10)15(18)21/h1-6H,7H2
InChIKeyBYUYABKLGIDTPV-UHFFFAOYSA-N
XLogP3.18
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.69
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(2-chloro-4-fluorophenyl)methyl]isoindole-1,3-dione
CID 2773635
2-[(2-chloro-7-methylquinolin-3-yl)methyl]-4-nitroisoindole-1,3-dione
CID 9119589
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
(5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124640680
2-[(2-chloro-3-nitrophenyl)methyl]isoindole-1,3-dione
CID 126738131
2-[2-(4-fluorophenoxy)ethyl]-4-nitroisoindole-1,3-dione
CID 7233405
2-[2-(4-fluorophenyl)sulfanylethyl]-4-nitroisoindole-1,3-dione
CID 112775407
N-(2,4-difluorophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2634629
2-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl]-4-nitroisoindole-1,3-dione
CID 52766928
2-(anilinomethyl)-4-nitroisoindole-1,3-dione
CID 554533
N-(5-fluoro-2-methylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 7777742
4-nitro-2-(pyridin-3-ylmethyl)isoindole-1,3-dione
CID 11000528

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl]-4-nitroisoindole-1,3-dione?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl]-4-nitroisoindole-1,3-dione (CID 2460910) is 2-[(2-chloro-4-fluorophenyl)methyl]-4-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methyl]-4-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methyl]-4-nitroisoindole-1,3-dione is O=C1c2cccc([N+](=O)[O-])c2C(=O)N1Cc1ccc(F)cc1Cl.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methyl]-4-nitroisoindole-1,3-dione?
The InChIKey is BYUYABKLGIDTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClFN2O4/c16-11-6-9(17)5-4-8(11)7-18-14(20)10-2-1-3-12(19(22)23)13(10)15(18)21/h1-6H,7H2.
What are the key properties of 2-[(2-chloro-4-fluorophenyl)methyl]-4-nitroisoindole-1,3-dione?
2-[(2-chloro-4-fluorophenyl)methyl]-4-nitroisoindole-1,3-dione has a molecular weight of 334.69 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluorophenyl)methyl]-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 2460910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).