2-[4-cyclopropyl-3-nitro-5-(trifluoromethyl)phenyl]isoindole-1,3-dione

C18H11F3N2O4 — CID 58287149

IUPAC2-[4-cyclopropyl-3-nitro-5-(trifluoromethyl)phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1cc([N+](=O)[O-])c(C2CC2)c(C(F)(F)F)c1
InChIInChI=1S/C18H11F3N2O4/c19-18(20,21)13-7-10(8-14(23(26)27)15(13)9-5-6-9)22-16(24)11-3-1-2-4-12(11)17(22)25/h1-4,7-9H,5-6H2
InChIKeyQGCSAJPKKLBJBM-UHFFFAOYSA-N
MW376.29 g/mol
LogP4.29
Rot. Bonds3

About 2-[4-cyclopropyl-3-nitro-5-(trifluoromethyl)phenyl]isoindole-1,3-dione

2-[4-cyclopropyl-3-nitro-5-(trifluoromethyl)phenyl]isoindole-1,3-dione (PubChem CID 58287149) has the molecular formula C18H11F3N2O4 and a molecular weight of 376.29 g/mol. Its IUPAC name is 2-[4-cyclopropyl-3-nitro-5-(trifluoromethyl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-cyclopropyl-3-nitro-5-(trifluoromethyl)phenyl]isoindole-1,3-dione
PubChem CID58287149
Molecular FormulaC18H11F3N2O4
Molecular Weight376.29 g/mol
Exact Mass376.07
IUPAC Name2-[4-cyclopropyl-3-nitro-5-(trifluoromethyl)phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1cc([N+](=O)[O-])c(C2CC2)c(C(F)(F)F)c1
InChIInChI=1S/C18H11F3N2O4/c19-18(20,21)13-7-10(8-14(23(26)27)15(13)9-5-6-9)22-16(24)11-3-1-2-4-12(11)17(22)25/h1-4,7-9H,5-6H2
InChIKeyQGCSAJPKKLBJBM-UHFFFAOYSA-N
XLogP4.29
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.29
LogP ≤ 54.29
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-(4-methoxy-3,5-dinitrophenyl)isoindole-1,3-dione
CID 168519853
2-(3-chloro-4-nitrophenyl)isoindole-1,3-dione
CID 168515991
2-[3,5-difluoro-4-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 168516425
2-fluoro-1,3-dinitro-5-[2-(trifluoromethyl)phenyl]benzene
CID 174425918
4-(1,3-dioxoisoindol-2-yl)-2-nitrobenzenesulfonic acid
CID 168519854
4-(1,3-dioxoisoindol-2-yl)-2-nitrobenzamide
CID 168518775
2-cyclopropyl-1,3-dinitrobenzene
CID 5122445
2-[3,5-bis(trifluoromethyl)phenyl]isoquinoline-1,3,4-trione
CID 10715230
2-[4-ethoxy-3-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 168516160
2-(bromomethyl)-4-(1,3-dioxoisoindol-2-yl)-6-(trifluoromethyl)benzonitrile
CID 67032978
2-[4-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 59128028
4-methyl-2-[4-methyl-3-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 129087168

Frequently Asked Questions

What is the IUPAC name of 2-[4-cyclopropyl-3-nitro-5-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-cyclopropyl-3-nitro-5-(trifluoromethyl)phenyl]isoindole-1,3-dione (CID 58287149) is 2-[4-cyclopropyl-3-nitro-5-(trifluoromethyl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-cyclopropyl-3-nitro-5-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-cyclopropyl-3-nitro-5-(trifluoromethyl)phenyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1cc([N+](=O)[O-])c(C2CC2)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-cyclopropyl-3-nitro-5-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The InChIKey is QGCSAJPKKLBJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N2O4/c19-18(20,21)13-7-10(8-14(23(26)27)15(13)9-5-6-9)22-16(24)11-3-1-2-4-12(11)17(22)25/h1-4,7-9H,5-6H2.
What are the key properties of 2-[4-cyclopropyl-3-nitro-5-(trifluoromethyl)phenyl]isoindole-1,3-dione?
2-[4-cyclopropyl-3-nitro-5-(trifluoromethyl)phenyl]isoindole-1,3-dione has a molecular weight of 376.29 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyclopropyl-3-nitro-5-(trifluoromethyl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 58287149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).