2-methylpropyl-oxo-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]amino]azanium

C14H15F3N3O2+ — CID 22279218

IUPAC2-methylpropyl-oxo-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]amino]azanium
SMILESCC(C)C[N+](=O)Nc1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIInChI=1S/C14H14F3N3O2/c1-8(2)7-20(22)19-9-3-4-12-10(5-9)11(14(15,16)17)6-13(21)18-12/h3-6,8H,7H2,1-2H3,(H-,18,19,21,22)/p+1
InChIKeyTUZODJRSGOKJQG-UHFFFAOYSA-O
MW314.29 g/mol
LogP3.31
Rot. Bonds4

About 2-methylpropyl-oxo-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]amino]azanium

2-methylpropyl-oxo-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]amino]azanium (PubChem CID 22279218) has the molecular formula C14H15F3N3O2+ and a molecular weight of 314.29 g/mol. Its IUPAC name is 2-methylpropyl-oxo-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]amino]azanium.

Molecular Properties

Compound Name2-methylpropyl-oxo-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]amino]azanium
PubChem CID22279218
Molecular FormulaC14H15F3N3O2+
Molecular Weight314.29 g/mol
Exact Mass314.11
IUPAC Name2-methylpropyl-oxo-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]amino]azanium
SMILESCC(C)C[N+](=O)Nc1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIInChI=1S/C14H14F3N3O2/c1-8(2)7-20(22)19-9-3-4-12-10(5-9)11(14(15,16)17)6-13(21)18-12/h3-6,8H,7H2,1-2H3,(H-,18,19,21,22)/p+1
InChIKeyTUZODJRSGOKJQG-UHFFFAOYSA-O
XLogP3.31
TPSA64.97 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl-oxo-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]amino]azanium?
The IUPAC name of 2-methylpropyl-oxo-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]amino]azanium (CID 22279218) is 2-methylpropyl-oxo-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]amino]azanium.
What is the SMILES notation for 2-methylpropyl-oxo-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]amino]azanium?
The canonical SMILES for 2-methylpropyl-oxo-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]amino]azanium is CC(C)C[N+](=O)Nc1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1.
What is the InChIKey of 2-methylpropyl-oxo-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]amino]azanium?
The InChIKey is TUZODJRSGOKJQG-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H14F3N3O2/c1-8(2)7-20(22)19-9-3-4-12-10(5-9)11(14(15,16)17)6-13(21)18-12/h3-6,8H,7H2,1-2H3,(H-,18,19,21,22)/p+1.
What are the key properties of 2-methylpropyl-oxo-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]amino]azanium?
2-methylpropyl-oxo-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]amino]azanium has a molecular weight of 314.29 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl-oxo-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]amino]azanium is sourced from PubChem (CID 22279218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).