6-methyl-3-(5-nitro-2,3-dihydroindole-1-carbonyl)-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one

C21H15F3N4O4 — CID 55452339

IUPAC6-methyl-3-(5-nitro-2,3-dihydroindole-1-carbonyl)-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one
SMILESCc1cc(=O)c(C(=O)N2CCc3cc([N+](=O)[O-])ccc32)nn1-c1ccccc1C(F)(F)F
InChIInChI=1S/C21H15F3N4O4/c1-12-10-18(29)19(25-27(12)17-5-3-2-4-15(17)21(22,23)24)20(30)26-9-8-13-11-14(28(31)32)6-7-16(13)26/h2-7,10-11H,8-9H2,1H3
InChIKeyGKPSRMYACJSXCC-UHFFFAOYSA-N
MW444.37 g/mol
LogP3.67
Rot. Bonds3

About 6-methyl-3-(5-nitro-2,3-dihydroindole-1-carbonyl)-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one

6-methyl-3-(5-nitro-2,3-dihydroindole-1-carbonyl)-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one (PubChem CID 55452339) has the molecular formula C21H15F3N4O4 and a molecular weight of 444.37 g/mol. Its IUPAC name is 6-methyl-3-(5-nitro-2,3-dihydroindole-1-carbonyl)-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one.

Molecular Properties

Compound Name6-methyl-3-(5-nitro-2,3-dihydroindole-1-carbonyl)-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one
PubChem CID55452339
Molecular FormulaC21H15F3N4O4
Molecular Weight444.37 g/mol
Exact Mass444.10
IUPAC Name6-methyl-3-(5-nitro-2,3-dihydroindole-1-carbonyl)-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one
SMILESCc1cc(=O)c(C(=O)N2CCc3cc([N+](=O)[O-])ccc32)nn1-c1ccccc1C(F)(F)F
InChIInChI=1S/C21H15F3N4O4/c1-12-10-18(29)19(25-27(12)17-5-3-2-4-15(17)21(22,23)24)20(30)26-9-8-13-11-14(28(31)32)6-7-16(13)26/h2-7,10-11H,8-9H2,1H3
InChIKeyGKPSRMYACJSXCC-UHFFFAOYSA-N
XLogP3.67
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.37
LogP ≤ 53.67
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-(5-nitro-2,3-dihydroindole-1-carbonyl)-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one?
The IUPAC name of 6-methyl-3-(5-nitro-2,3-dihydroindole-1-carbonyl)-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one (CID 55452339) is 6-methyl-3-(5-nitro-2,3-dihydroindole-1-carbonyl)-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one.
What is the SMILES notation for 6-methyl-3-(5-nitro-2,3-dihydroindole-1-carbonyl)-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one?
The canonical SMILES for 6-methyl-3-(5-nitro-2,3-dihydroindole-1-carbonyl)-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one is Cc1cc(=O)c(C(=O)N2CCc3cc([N+](=O)[O-])ccc32)nn1-c1ccccc1C(F)(F)F.
What is the InChIKey of 6-methyl-3-(5-nitro-2,3-dihydroindole-1-carbonyl)-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one?
The InChIKey is GKPSRMYACJSXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O4/c1-12-10-18(29)19(25-27(12)17-5-3-2-4-15(17)21(22,23)24)20(30)26-9-8-13-11-14(28(31)32)6-7-16(13)26/h2-7,10-11H,8-9H2,1H3.
What are the key properties of 6-methyl-3-(5-nitro-2,3-dihydroindole-1-carbonyl)-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one?
6-methyl-3-(5-nitro-2,3-dihydroindole-1-carbonyl)-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one has a molecular weight of 444.37 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-(5-nitro-2,3-dihydroindole-1-carbonyl)-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one is sourced from PubChem (CID 55452339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).