5-nitro-6-(trifluoromethyl)-1,3-dihydroindol-2-one

C9H5F3N2O3 — CID 154202750

IUPAC5-nitro-6-(trifluoromethyl)-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc([N+](=O)[O-])c(C(F)(F)F)cc2N1
InChIInChI=1S/C9H5F3N2O3/c10-9(11,12)5-3-6-4(2-8(15)13-6)1-7(5)14(16)17/h1,3H,2H2,(H,13,15)
InChIKeyXLSAHMLNCXUKQT-UHFFFAOYSA-N
MW246.14 g/mol
LogP2.11
Rot. Bonds1

About 5-nitro-6-(trifluoromethyl)-1,3-dihydroindol-2-one

5-nitro-6-(trifluoromethyl)-1,3-dihydroindol-2-one (PubChem CID 154202750) has the molecular formula C9H5F3N2O3 and a molecular weight of 246.14 g/mol. Its IUPAC name is 5-nitro-6-(trifluoromethyl)-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-nitro-6-(trifluoromethyl)-1,3-dihydroindol-2-one
PubChem CID154202750
Molecular FormulaC9H5F3N2O3
Molecular Weight246.14 g/mol
Exact Mass246.03
IUPAC Name5-nitro-6-(trifluoromethyl)-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc([N+](=O)[O-])c(C(F)(F)F)cc2N1
InChIInChI=1S/C9H5F3N2O3/c10-9(11,12)5-3-6-4(2-8(15)13-6)1-7(5)14(16)17/h1,3H,2H2,(H,13,15)
InChIKeyXLSAHMLNCXUKQT-UHFFFAOYSA-N
XLogP2.11
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.14
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

5-chloro-6-nitro-1,3-dihydroindol-2-one
CID 141362608
6-cyclopropyl-5-nitro-1,3-dihydroindol-2-one
CID 69464158
6-[(2-amino-2-methylpropyl)amino]-5-nitro-1,3-dihydroindol-2-one
CID 115303793
6-(azetidin-3-yloxy)-5-nitro-1,3-dihydroindol-2-one
CID 63105926
5-nitro-6-(prop-2-ynylamino)-1,3-dihydroindol-2-one
CID 62141089
6-(cycloheptylamino)-5-nitro-1,3-dihydroindol-2-one
CID 43451829
6-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-nitro-1,3-dihydroindol-2-one
CID 107866131
6-(2-hydroxyphenyl)sulfanyl-5-nitro-1,3-dihydroindol-2-one
CID 62026119
6-[(4-methylcyclohexyl)amino]-5-nitro-1,3-dihydroindol-2-one
CID 43427396
6-[3-aminopropyl(methyl)amino]-5-nitro-1,3-dihydroindol-2-one
CID 115319432
6-[(1-methylcyclopentyl)methylamino]-5-nitro-1,3-dihydroindol-2-one
CID 63831578
6-[(1-methylpiperidin-4-yl)amino]-5-nitro-1,3-dihydroindol-2-one
CID 43451844

Frequently Asked Questions

What is the IUPAC name of 5-nitro-6-(trifluoromethyl)-1,3-dihydroindol-2-one?
The IUPAC name of 5-nitro-6-(trifluoromethyl)-1,3-dihydroindol-2-one (CID 154202750) is 5-nitro-6-(trifluoromethyl)-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-nitro-6-(trifluoromethyl)-1,3-dihydroindol-2-one?
The canonical SMILES for 5-nitro-6-(trifluoromethyl)-1,3-dihydroindol-2-one is O=C1Cc2cc([N+](=O)[O-])c(C(F)(F)F)cc2N1.
What is the InChIKey of 5-nitro-6-(trifluoromethyl)-1,3-dihydroindol-2-one?
The InChIKey is XLSAHMLNCXUKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N2O3/c10-9(11,12)5-3-6-4(2-8(15)13-6)1-7(5)14(16)17/h1,3H,2H2,(H,13,15).
What are the key properties of 5-nitro-6-(trifluoromethyl)-1,3-dihydroindol-2-one?
5-nitro-6-(trifluoromethyl)-1,3-dihydroindol-2-one has a molecular weight of 246.14 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-6-(trifluoromethyl)-1,3-dihydroindol-2-one is sourced from PubChem (CID 154202750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).