5,5-dideuterio-6-methyl-7-nitro-2-(trifluoromethyl)benzo[h][1,6]naphthyridine

C14H10F3N3O2 — CID 171734881

IUPAC5,5-dideuterio-6-methyl-7-nitro-2-(trifluoromethyl)benzo[h][1,6]naphthyridine
SMILES[2H]C1([2H])c2ccc(C(F)(F)F)nc2-c2cccc([N+](=O)[O-])c2N1C
InChIInChI=1S/C14H10F3N3O2/c1-19-7-8-5-6-11(14(15,16)17)18-12(8)9-3-2-4-10(13(9)19)20(21)22/h2-6H,7H2,1H3/i7D2
InChIKeyRJDUHWMFJVSXIY-RJSZUWSASA-N
MW311.26 g/mol
LogP3.63
Rot. Bonds1

About 5,5-dideuterio-6-methyl-7-nitro-2-(trifluoromethyl)benzo[h][1,6]naphthyridine

5,5-dideuterio-6-methyl-7-nitro-2-(trifluoromethyl)benzo[h][1,6]naphthyridine (PubChem CID 171734881) has the molecular formula C14H10F3N3O2 and a molecular weight of 311.26 g/mol. Its IUPAC name is 5,5-dideuterio-6-methyl-7-nitro-2-(trifluoromethyl)benzo[h][1,6]naphthyridine.

Molecular Properties

Compound Name5,5-dideuterio-6-methyl-7-nitro-2-(trifluoromethyl)benzo[h][1,6]naphthyridine
PubChem CID171734881
Molecular FormulaC14H10F3N3O2
Molecular Weight311.26 g/mol
Exact Mass311.09
IUPAC Name5,5-dideuterio-6-methyl-7-nitro-2-(trifluoromethyl)benzo[h][1,6]naphthyridine
SMILES[2H]C1([2H])c2ccc(C(F)(F)F)nc2-c2cccc([N+](=O)[O-])c2N1C
InChIInChI=1S/C14H10F3N3O2/c1-19-7-8-5-6-11(14(15,16)17)18-12(8)9-3-2-4-10(13(9)19)20(21)22/h2-6H,7H2,1H3/i7D2
InChIKeyRJDUHWMFJVSXIY-RJSZUWSASA-N
XLogP3.63
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5,5-dideuterio-6-methyl-7-nitro-2-(trifluoromethyl)benzo[h][1,6]naphthyridine?
The IUPAC name of 5,5-dideuterio-6-methyl-7-nitro-2-(trifluoromethyl)benzo[h][1,6]naphthyridine (CID 171734881) is 5,5-dideuterio-6-methyl-7-nitro-2-(trifluoromethyl)benzo[h][1,6]naphthyridine.
What is the SMILES notation for 5,5-dideuterio-6-methyl-7-nitro-2-(trifluoromethyl)benzo[h][1,6]naphthyridine?
The canonical SMILES for 5,5-dideuterio-6-methyl-7-nitro-2-(trifluoromethyl)benzo[h][1,6]naphthyridine is [2H]C1([2H])c2ccc(C(F)(F)F)nc2-c2cccc([N+](=O)[O-])c2N1C.
What is the InChIKey of 5,5-dideuterio-6-methyl-7-nitro-2-(trifluoromethyl)benzo[h][1,6]naphthyridine?
The InChIKey is RJDUHWMFJVSXIY-RJSZUWSASA-N. The full InChI is InChI=1S/C14H10F3N3O2/c1-19-7-8-5-6-11(14(15,16)17)18-12(8)9-3-2-4-10(13(9)19)20(21)22/h2-6H,7H2,1H3/i7D2.
What are the key properties of 5,5-dideuterio-6-methyl-7-nitro-2-(trifluoromethyl)benzo[h][1,6]naphthyridine?
5,5-dideuterio-6-methyl-7-nitro-2-(trifluoromethyl)benzo[h][1,6]naphthyridine has a molecular weight of 311.26 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dideuterio-6-methyl-7-nitro-2-(trifluoromethyl)benzo[h][1,6]naphthyridine is sourced from PubChem (CID 171734881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).