(2-nitrophenyl)methyl 1,3-dioxo-2-[2-(trifluoromethyl)phenyl]isoindole-5-carboxylate

C23H13F3N2O6 — CID 126186969

IUPAC(2-nitrophenyl)methyl 1,3-dioxo-2-[2-(trifluoromethyl)phenyl]isoindole-5-carboxylate
SMILESO=C(OCc1ccccc1[N+](=O)[O-])c1ccc2c(c1)C(=O)N(c1ccccc1C(F)(F)F)C2=O
InChIInChI=1S/C23H13F3N2O6/c24-23(25,26)17-6-2-4-8-19(17)27-20(29)15-10-9-13(11-16(15)21(27)30)22(31)34-12-14-5-1-3-7-18(14)28(32)33/h1-11H,12H2
InChIKeyYVNHDCRNXKBHPD-UHFFFAOYSA-N
MW470.36 g/mol
LogP4.77
Rot. Bonds5

About (2-nitrophenyl)methyl 1,3-dioxo-2-[2-(trifluoromethyl)phenyl]isoindole-5-carboxylate

(2-nitrophenyl)methyl 1,3-dioxo-2-[2-(trifluoromethyl)phenyl]isoindole-5-carboxylate (PubChem CID 126186969) has the molecular formula C23H13F3N2O6 and a molecular weight of 470.36 g/mol. Its IUPAC name is (2-nitrophenyl)methyl 1,3-dioxo-2-[2-(trifluoromethyl)phenyl]isoindole-5-carboxylate.

Molecular Properties

Compound Name(2-nitrophenyl)methyl 1,3-dioxo-2-[2-(trifluoromethyl)phenyl]isoindole-5-carboxylate
PubChem CID126186969
Molecular FormulaC23H13F3N2O6
Molecular Weight470.36 g/mol
Exact Mass470.07
IUPAC Name(2-nitrophenyl)methyl 1,3-dioxo-2-[2-(trifluoromethyl)phenyl]isoindole-5-carboxylate
SMILESO=C(OCc1ccccc1[N+](=O)[O-])c1ccc2c(c1)C(=O)N(c1ccccc1C(F)(F)F)C2=O
InChIInChI=1S/C23H13F3N2O6/c24-23(25,26)17-6-2-4-8-19(17)27-20(29)15-10-9-13(11-16(15)21(27)30)22(31)34-12-14-5-1-3-7-18(14)28(32)33/h1-11H,12H2
InChIKeyYVNHDCRNXKBHPD-UHFFFAOYSA-N
XLogP4.77
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.36
LogP ≤ 54.77
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-nitrophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoate
CID 126184488
(2-fluorophenyl)methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7637726
(2-nitrophenyl)methyl 3,4-dichlorobenzoate
CID 7864693
(2-nitrophenyl)methyl 4-bromo-3,5-dinitrobenzoate
CID 126189108
(2-nitrophenyl)methyl 3,4-dimethoxybenzoate
CID 3965784
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[2-[2-(4-methyl-3-nitrophenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126185444
(2-nitrophenyl)methyl 3-chlorobenzoate
CID 7838586
[2-(4-nitrophenyl)-2-oxoethyl] 2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 23791276
(3-nitrophenyl)methyl 2-(4-methyl-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 126185388
2-oxopropyl 2-(2-ethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1218330
(4-chlorophenyl)methyl 2-(4-methyl-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2935557
(2,4-dichlorophenyl)methyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 18285008

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)methyl 1,3-dioxo-2-[2-(trifluoromethyl)phenyl]isoindole-5-carboxylate?
The IUPAC name of (2-nitrophenyl)methyl 1,3-dioxo-2-[2-(trifluoromethyl)phenyl]isoindole-5-carboxylate (CID 126186969) is (2-nitrophenyl)methyl 1,3-dioxo-2-[2-(trifluoromethyl)phenyl]isoindole-5-carboxylate.
What is the SMILES notation for (2-nitrophenyl)methyl 1,3-dioxo-2-[2-(trifluoromethyl)phenyl]isoindole-5-carboxylate?
The canonical SMILES for (2-nitrophenyl)methyl 1,3-dioxo-2-[2-(trifluoromethyl)phenyl]isoindole-5-carboxylate is O=C(OCc1ccccc1[N+](=O)[O-])c1ccc2c(c1)C(=O)N(c1ccccc1C(F)(F)F)C2=O.
What is the InChIKey of (2-nitrophenyl)methyl 1,3-dioxo-2-[2-(trifluoromethyl)phenyl]isoindole-5-carboxylate?
The InChIKey is YVNHDCRNXKBHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F3N2O6/c24-23(25,26)17-6-2-4-8-19(17)27-20(29)15-10-9-13(11-16(15)21(27)30)22(31)34-12-14-5-1-3-7-18(14)28(32)33/h1-11H,12H2.
What are the key properties of (2-nitrophenyl)methyl 1,3-dioxo-2-[2-(trifluoromethyl)phenyl]isoindole-5-carboxylate?
(2-nitrophenyl)methyl 1,3-dioxo-2-[2-(trifluoromethyl)phenyl]isoindole-5-carboxylate has a molecular weight of 470.36 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)methyl 1,3-dioxo-2-[2-(trifluoromethyl)phenyl]isoindole-5-carboxylate is sourced from PubChem (CID 126186969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).