2-butyl-1-(difluoromethyl)-8H-1,6-naphthyridine-4,5,7-trione

C13H14F2N2O3 — CID 58456607

IUPAC2-butyl-1-(difluoromethyl)-8H-1,6-naphthyridine-4,5,7-trione
SMILESCCCCc1cc(=O)c2c(n1C(F)F)CC(=O)NC2=O
InChIInChI=1S/C13H14F2N2O3/c1-2-3-4-7-5-9(18)11-8(17(7)13(14)15)6-10(19)16-12(11)20/h5,13H,2-4,6H2,1H3,(H,16,19,20)
InChIKeyGRXZMWRBLPLOBF-UHFFFAOYSA-N
MW284.26 g/mol
LogP1.40
Rot. Bonds4

About 2-butyl-1-(difluoromethyl)-8H-1,6-naphthyridine-4,5,7-trione

2-butyl-1-(difluoromethyl)-8H-1,6-naphthyridine-4,5,7-trione (PubChem CID 58456607) has the molecular formula C13H14F2N2O3 and a molecular weight of 284.26 g/mol. Its IUPAC name is 2-butyl-1-(difluoromethyl)-8H-1,6-naphthyridine-4,5,7-trione.

Molecular Properties

Compound Name2-butyl-1-(difluoromethyl)-8H-1,6-naphthyridine-4,5,7-trione
PubChem CID58456607
Molecular FormulaC13H14F2N2O3
Molecular Weight284.26 g/mol
Exact Mass284.10
IUPAC Name2-butyl-1-(difluoromethyl)-8H-1,6-naphthyridine-4,5,7-trione
SMILESCCCCc1cc(=O)c2c(n1C(F)F)CC(=O)NC2=O
InChIInChI=1S/C13H14F2N2O3/c1-2-3-4-7-5-9(18)11-8(17(7)13(14)15)6-10(19)16-12(11)20/h5,13H,2-4,6H2,1H3,(H,16,19,20)
InChIKeyGRXZMWRBLPLOBF-UHFFFAOYSA-N
XLogP1.40
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-(difluoromethyl)-8H-1,6-naphthyridine-4,5,7-trione?
The IUPAC name of 2-butyl-1-(difluoromethyl)-8H-1,6-naphthyridine-4,5,7-trione (CID 58456607) is 2-butyl-1-(difluoromethyl)-8H-1,6-naphthyridine-4,5,7-trione.
What is the SMILES notation for 2-butyl-1-(difluoromethyl)-8H-1,6-naphthyridine-4,5,7-trione?
The canonical SMILES for 2-butyl-1-(difluoromethyl)-8H-1,6-naphthyridine-4,5,7-trione is CCCCc1cc(=O)c2c(n1C(F)F)CC(=O)NC2=O.
What is the InChIKey of 2-butyl-1-(difluoromethyl)-8H-1,6-naphthyridine-4,5,7-trione?
The InChIKey is GRXZMWRBLPLOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O3/c1-2-3-4-7-5-9(18)11-8(17(7)13(14)15)6-10(19)16-12(11)20/h5,13H,2-4,6H2,1H3,(H,16,19,20).
What are the key properties of 2-butyl-1-(difluoromethyl)-8H-1,6-naphthyridine-4,5,7-trione?
2-butyl-1-(difluoromethyl)-8H-1,6-naphthyridine-4,5,7-trione has a molecular weight of 284.26 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-(difluoromethyl)-8H-1,6-naphthyridine-4,5,7-trione is sourced from PubChem (CID 58456607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).