2-(2-methyl-4-nitrophenyl)-5-(trifluoromethyl)isoindole-1,3-dione

C16H9F3N2O4 — CID 21433196

IUPAC2-(2-methyl-4-nitrophenyl)-5-(trifluoromethyl)isoindole-1,3-dione
SMILESCc1cc([N+](=O)[O-])ccc1N1C(=O)c2ccc(C(F)(F)F)cc2C1=O
InChIInChI=1S/C16H9F3N2O4/c1-8-6-10(21(24)25)3-5-13(8)20-14(22)11-4-2-9(16(17,18)19)7-12(11)15(20)23/h2-7H,1H3
InChIKeyVRCDTTVCGXLZQW-UHFFFAOYSA-N
MW350.25 g/mol
LogP3.72
Rot. Bonds2

About 2-(2-methyl-4-nitrophenyl)-5-(trifluoromethyl)isoindole-1,3-dione

2-(2-methyl-4-nitrophenyl)-5-(trifluoromethyl)isoindole-1,3-dione (PubChem CID 21433196) has the molecular formula C16H9F3N2O4 and a molecular weight of 350.25 g/mol. Its IUPAC name is 2-(2-methyl-4-nitrophenyl)-5-(trifluoromethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-methyl-4-nitrophenyl)-5-(trifluoromethyl)isoindole-1,3-dione
PubChem CID21433196
Molecular FormulaC16H9F3N2O4
Molecular Weight350.25 g/mol
Exact Mass350.05
IUPAC Name2-(2-methyl-4-nitrophenyl)-5-(trifluoromethyl)isoindole-1,3-dione
SMILESCc1cc([N+](=O)[O-])ccc1N1C(=O)c2ccc(C(F)(F)F)cc2C1=O
InChIInChI=1S/C16H9F3N2O4/c1-8-6-10(21(24)25)3-5-13(8)20-14(22)11-4-2-9(16(17,18)19)7-12(11)15(20)23/h2-7H,1H3
InChIKeyVRCDTTVCGXLZQW-UHFFFAOYSA-N
XLogP3.72
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.25
LogP ≤ 53.72
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

5-nitro-2-[2-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 19370940
3-methyl-1-(2-methyl-4-nitrophenyl)pyrrole-2,5-dione
CID 54940825
2-(2-methyl-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 6943725
1,3-dimethyl-5-nitro-2-[4-(trifluoromethyl)phenyl]benzene
CID 67485659
2-(4-methyl-2-nitrophenyl)-1,4-bis(4-methylphenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 135132741
5-nitro-2-[4-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]-diphenylmethyl]phenyl]isoindole-1,3-dione
CID 17018691
2-methylsulfanyl-4-nitro-1-[4-(trifluoromethyl)phenyl]benzene
CID 134093629
2-(2,5-dimethoxy-4-nitrophenyl)-5-[2-[2-(2,5-dimethoxy-4-nitrophenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione
CID 139771823
2-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-methylphenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 102007666
(4R,5S)-9-methyl-7-(2-methyl-4-nitrophenyl)-2-[4-nitro-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-2,7-diazaspiro[4.4]nonane-1,3,6,8-tetrone
CID 167618927
2-(2-fluoro-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 5124133
2-(2-hydroxy-4-nitrophenyl)-5-(4-nitrophenoxy)isoindole-1,3-dione
CID 17296478

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-4-nitrophenyl)-5-(trifluoromethyl)isoindole-1,3-dione?
The IUPAC name of 2-(2-methyl-4-nitrophenyl)-5-(trifluoromethyl)isoindole-1,3-dione (CID 21433196) is 2-(2-methyl-4-nitrophenyl)-5-(trifluoromethyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(2-methyl-4-nitrophenyl)-5-(trifluoromethyl)isoindole-1,3-dione?
The canonical SMILES for 2-(2-methyl-4-nitrophenyl)-5-(trifluoromethyl)isoindole-1,3-dione is Cc1cc([N+](=O)[O-])ccc1N1C(=O)c2ccc(C(F)(F)F)cc2C1=O.
What is the InChIKey of 2-(2-methyl-4-nitrophenyl)-5-(trifluoromethyl)isoindole-1,3-dione?
The InChIKey is VRCDTTVCGXLZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N2O4/c1-8-6-10(21(24)25)3-5-13(8)20-14(22)11-4-2-9(16(17,18)19)7-12(11)15(20)23/h2-7H,1H3.
What are the key properties of 2-(2-methyl-4-nitrophenyl)-5-(trifluoromethyl)isoindole-1,3-dione?
2-(2-methyl-4-nitrophenyl)-5-(trifluoromethyl)isoindole-1,3-dione has a molecular weight of 350.25 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-4-nitrophenyl)-5-(trifluoromethyl)isoindole-1,3-dione is sourced from PubChem (CID 21433196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).