1,4-dimethyl-2-nitrobenzene;methane;1-methylbenzotriazole;2-methylisoindole-1,3-dione;1-methylpyrrolidine-2,5-dione;1,2,3,4,5-pentafluoro-6-methylbenzene

C40H49F5N6O6 — CID 161215695

IUPAC1,4-dimethyl-2-nitrobenzene;methane;1-methylbenzotriazole;2-methylisoindole-1,3-dione;1-methylpyrrolidine-2,5-dione;1,2,3,4,5-pentafluoro-6-methylbenzene
SMILESC.C.C.C.CN1C(=O)CCC1=O.CN1C(=O)c2ccccc2C1=O.Cc1c(F)c(F)c(F)c(F)c1F.Cc1ccc(C)c([N+](=O)[O-])c1.Cn1nnc2ccccc21
InChIInChI=1S/C9H7NO2.C8H9NO2.C7H3F5.C7H7N3.C5H7NO2.4CH4/c1-10-8(11)6-4-2-3-5-7(6)9(10)12;1-6-3-4-7(2)8(5-6)9(10)11;1-2-3(8)5(10)7(12)6(11)4(2)9;1-10-7-5-3-2-4-6(7)8-9-10;1-6-4(7)2-3-5(6)8;;;;/h2-5H,1H3;3-5H,1-2H3;1H3;2-5H,1H3;2-3H2,1H3;4*1H4
InChIKeyUWVGXQWEGMLOCP-UHFFFAOYSA-N
MW804.86 g/mol
LogP9.09
Rot. Bonds1

About 1,4-dimethyl-2-nitrobenzene;methane;1-methylbenzotriazole;2-methylisoindole-1,3-dione;1-methylpyrrolidine-2,5-dione;1,2,3,4,5-pentafluoro-6-methylbenzene

1,4-dimethyl-2-nitrobenzene;methane;1-methylbenzotriazole;2-methylisoindole-1,3-dione;1-methylpyrrolidine-2,5-dione;1,2,3,4,5-pentafluoro-6-methylbenzene (PubChem CID 161215695) has the molecular formula C40H49F5N6O6 and a molecular weight of 804.86 g/mol. Its IUPAC name is 1,4-dimethyl-2-nitrobenzene;methane;1-methylbenzotriazole;2-methylisoindole-1,3-dione;1-methylpyrrolidine-2,5-dione;1,2,3,4,5-pentafluoro-6-methylbenzene.

Molecular Properties

Compound Name1,4-dimethyl-2-nitrobenzene;methane;1-methylbenzotriazole;2-methylisoindole-1,3-dione;1-methylpyrrolidine-2,5-dione;1,2,3,4,5-pentafluoro-6-methylbenzene
PubChem CID161215695
Molecular FormulaC40H49F5N6O6
Molecular Weight804.86 g/mol
Exact Mass804.36
IUPAC Name1,4-dimethyl-2-nitrobenzene;methane;1-methylbenzotriazole;2-methylisoindole-1,3-dione;1-methylpyrrolidine-2,5-dione;1,2,3,4,5-pentafluoro-6-methylbenzene
SMILESC.C.C.C.CN1C(=O)CCC1=O.CN1C(=O)c2ccccc2C1=O.Cc1c(F)c(F)c(F)c(F)c1F.Cc1ccc(C)c([N+](=O)[O-])c1.Cn1nnc2ccccc21
InChIInChI=1S/C9H7NO2.C8H9NO2.C7H3F5.C7H7N3.C5H7NO2.4CH4/c1-10-8(11)6-4-2-3-5-7(6)9(10)12;1-6-3-4-7(2)8(5-6)9(10)11;1-2-3(8)5(10)7(12)6(11)4(2)9;1-10-7-5-3-2-4-6(7)8-9-10;1-6-4(7)2-3-5(6)8;;;;/h2-5H,1H3;3-5H,1-2H3;1H3;2-5H,1H3;2-3H2,1H3;4*1H4
InChIKeyUWVGXQWEGMLOCP-UHFFFAOYSA-N
XLogP9.09
TPSA148.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.86
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-2-nitrobenzene;methane;1-methylbenzotriazole;2-methylisoindole-1,3-dione;1-methylpyrrolidine-2,5-dione;1,2,3,4,5-pentafluoro-6-methylbenzene?
The IUPAC name of 1,4-dimethyl-2-nitrobenzene;methane;1-methylbenzotriazole;2-methylisoindole-1,3-dione;1-methylpyrrolidine-2,5-dione;1,2,3,4,5-pentafluoro-6-methylbenzene (CID 161215695) is 1,4-dimethyl-2-nitrobenzene;methane;1-methylbenzotriazole;2-methylisoindole-1,3-dione;1-methylpyrrolidine-2,5-dione;1,2,3,4,5-pentafluoro-6-methylbenzene.
What is the SMILES notation for 1,4-dimethyl-2-nitrobenzene;methane;1-methylbenzotriazole;2-methylisoindole-1,3-dione;1-methylpyrrolidine-2,5-dione;1,2,3,4,5-pentafluoro-6-methylbenzene?
The canonical SMILES for 1,4-dimethyl-2-nitrobenzene;methane;1-methylbenzotriazole;2-methylisoindole-1,3-dione;1-methylpyrrolidine-2,5-dione;1,2,3,4,5-pentafluoro-6-methylbenzene is C.C.C.C.CN1C(=O)CCC1=O.CN1C(=O)c2ccccc2C1=O.Cc1c(F)c(F)c(F)c(F)c1F.Cc1ccc(C)c([N+](=O)[O-])c1.Cn1nnc2ccccc21.
What is the InChIKey of 1,4-dimethyl-2-nitrobenzene;methane;1-methylbenzotriazole;2-methylisoindole-1,3-dione;1-methylpyrrolidine-2,5-dione;1,2,3,4,5-pentafluoro-6-methylbenzene?
The InChIKey is UWVGXQWEGMLOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2.C8H9NO2.C7H3F5.C7H7N3.C5H7NO2.4CH4/c1-10-8(11)6-4-2-3-5-7(6)9(10)12;1-6-3-4-7(2)8(5-6)9(10)11;1-2-3(8)5(10)7(12)6(11)4(2)9;1-10-7-5-3-2-4-6(7)8-9-10;1-6-4(7)2-3-5(6)8;;;;/h2-5H,1H3;3-5H,1-2H3;1H3;2-5H,1H3;2-3H2,1H3;4*1H4.
What are the key properties of 1,4-dimethyl-2-nitrobenzene;methane;1-methylbenzotriazole;2-methylisoindole-1,3-dione;1-methylpyrrolidine-2,5-dione;1,2,3,4,5-pentafluoro-6-methylbenzene?
1,4-dimethyl-2-nitrobenzene;methane;1-methylbenzotriazole;2-methylisoindole-1,3-dione;1-methylpyrrolidine-2,5-dione;1,2,3,4,5-pentafluoro-6-methylbenzene has a molecular weight of 804.86 g/mol, XLogP of 9.09, 1 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-2-nitrobenzene;methane;1-methylbenzotriazole;2-methylisoindole-1,3-dione;1-methylpyrrolidine-2,5-dione;1,2,3,4,5-pentafluoro-6-methylbenzene is sourced from PubChem (CID 161215695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).