5-nitro-3-(trifluoromethyl)acridin-2-ol;3-(trifluoromethyl)-1H-pyridin-2-one

C20H11F6N3O4 — CID 158442802

IUPAC5-nitro-3-(trifluoromethyl)acridin-2-ol;3-(trifluoromethyl)-1H-pyridin-2-one
SMILESO=[N+]([O-])c1cccc2cc3cc(O)c(C(F)(F)F)cc3nc12.O=c1[nH]cccc1C(F)(F)F
InChIInChI=1S/C14H7F3N2O3.C6H4F3NO/c15-14(16,17)9-6-10-8(5-12(9)20)4-7-2-1-3-11(19(21)22)13(7)18-10;7-6(8,9)4-2-1-3-10-5(4)11/h1-6,20H;1-3H,(H,10,11)
InChIKeyHDAFGMDWROCMLB-UHFFFAOYSA-N
MW471.31 g/mol
LogP5.41
Rot. Bonds1

About 5-nitro-3-(trifluoromethyl)acridin-2-ol;3-(trifluoromethyl)-1H-pyridin-2-one

5-nitro-3-(trifluoromethyl)acridin-2-ol;3-(trifluoromethyl)-1H-pyridin-2-one (PubChem CID 158442802) has the molecular formula C20H11F6N3O4 and a molecular weight of 471.31 g/mol. Its IUPAC name is 5-nitro-3-(trifluoromethyl)acridin-2-ol;3-(trifluoromethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name5-nitro-3-(trifluoromethyl)acridin-2-ol;3-(trifluoromethyl)-1H-pyridin-2-one
PubChem CID158442802
Molecular FormulaC20H11F6N3O4
Molecular Weight471.31 g/mol
Exact Mass471.07
IUPAC Name5-nitro-3-(trifluoromethyl)acridin-2-ol;3-(trifluoromethyl)-1H-pyridin-2-one
SMILESO=[N+]([O-])c1cccc2cc3cc(O)c(C(F)(F)F)cc3nc12.O=c1[nH]cccc1C(F)(F)F
InChIInChI=1S/C14H7F3N2O3.C6H4F3NO/c15-14(16,17)9-6-10-8(5-12(9)20)4-7-2-1-3-11(19(21)22)13(7)18-10;7-6(8,9)4-2-1-3-10-5(4)11/h1-6,20H;1-3H,(H,10,11)
InChIKeyHDAFGMDWROCMLB-UHFFFAOYSA-N
XLogP5.41
TPSA109.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.31
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-nitro-3-(trifluoromethyl)acridin-2-ol;3-(trifluoromethyl)-1H-pyridin-2-one?
The IUPAC name of 5-nitro-3-(trifluoromethyl)acridin-2-ol;3-(trifluoromethyl)-1H-pyridin-2-one (CID 158442802) is 5-nitro-3-(trifluoromethyl)acridin-2-ol;3-(trifluoromethyl)-1H-pyridin-2-one.
What is the SMILES notation for 5-nitro-3-(trifluoromethyl)acridin-2-ol;3-(trifluoromethyl)-1H-pyridin-2-one?
The canonical SMILES for 5-nitro-3-(trifluoromethyl)acridin-2-ol;3-(trifluoromethyl)-1H-pyridin-2-one is O=[N+]([O-])c1cccc2cc3cc(O)c(C(F)(F)F)cc3nc12.O=c1[nH]cccc1C(F)(F)F.
What is the InChIKey of 5-nitro-3-(trifluoromethyl)acridin-2-ol;3-(trifluoromethyl)-1H-pyridin-2-one?
The InChIKey is HDAFGMDWROCMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F3N2O3.C6H4F3NO/c15-14(16,17)9-6-10-8(5-12(9)20)4-7-2-1-3-11(19(21)22)13(7)18-10;7-6(8,9)4-2-1-3-10-5(4)11/h1-6,20H;1-3H,(H,10,11).
What are the key properties of 5-nitro-3-(trifluoromethyl)acridin-2-ol;3-(trifluoromethyl)-1H-pyridin-2-one?
5-nitro-3-(trifluoromethyl)acridin-2-ol;3-(trifluoromethyl)-1H-pyridin-2-one has a molecular weight of 471.31 g/mol, XLogP of 5.41, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-3-(trifluoromethyl)acridin-2-ol;3-(trifluoromethyl)-1H-pyridin-2-one is sourced from PubChem (CID 158442802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).