1,3-dimethyl-8-(trifluoromethyl)benzo[g]pteridine-2,4-dione

C13H9F3N4O2 — CID 162415492

IUPAC1,3-dimethyl-8-(trifluoromethyl)benzo[g]pteridine-2,4-dione
SMILESCn1c(=O)c2nc3ccc(C(F)(F)F)cc3nc2n(C)c1=O
InChIInChI=1S/C13H9F3N4O2/c1-19-10-9(11(21)20(2)12(19)22)17-7-4-3-6(13(14,15)16)5-8(7)18-10/h3-5H,1-2H3
InChIKeyONWRQLZAPOFDPI-UHFFFAOYSA-N
MW310.24 g/mol
LogP1.20
Rot. Bonds

About 1,3-dimethyl-8-(trifluoromethyl)benzo[g]pteridine-2,4-dione

1,3-dimethyl-8-(trifluoromethyl)benzo[g]pteridine-2,4-dione (PubChem CID 162415492) has the molecular formula C13H9F3N4O2 and a molecular weight of 310.24 g/mol. Its IUPAC name is 1,3-dimethyl-8-(trifluoromethyl)benzo[g]pteridine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-(trifluoromethyl)benzo[g]pteridine-2,4-dione
PubChem CID162415492
Molecular FormulaC13H9F3N4O2
Molecular Weight310.24 g/mol
Exact Mass310.07
IUPAC Name1,3-dimethyl-8-(trifluoromethyl)benzo[g]pteridine-2,4-dione
SMILESCn1c(=O)c2nc3ccc(C(F)(F)F)cc3nc2n(C)c1=O
InChIInChI=1S/C13H9F3N4O2/c1-19-10-9(11(21)20(2)12(19)22)17-7-4-3-6(13(14,15)16)5-8(7)18-10/h3-5H,1-2H3
InChIKeyONWRQLZAPOFDPI-UHFFFAOYSA-N
XLogP1.20
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-(trifluoromethyl)benzo[g]pteridine-2,4-dione?
The IUPAC name of 1,3-dimethyl-8-(trifluoromethyl)benzo[g]pteridine-2,4-dione (CID 162415492) is 1,3-dimethyl-8-(trifluoromethyl)benzo[g]pteridine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-8-(trifluoromethyl)benzo[g]pteridine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-8-(trifluoromethyl)benzo[g]pteridine-2,4-dione is Cn1c(=O)c2nc3ccc(C(F)(F)F)cc3nc2n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-8-(trifluoromethyl)benzo[g]pteridine-2,4-dione?
The InChIKey is ONWRQLZAPOFDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4O2/c1-19-10-9(11(21)20(2)12(19)22)17-7-4-3-6(13(14,15)16)5-8(7)18-10/h3-5H,1-2H3.
What are the key properties of 1,3-dimethyl-8-(trifluoromethyl)benzo[g]pteridine-2,4-dione?
1,3-dimethyl-8-(trifluoromethyl)benzo[g]pteridine-2,4-dione has a molecular weight of 310.24 g/mol, XLogP of 1.20, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-(trifluoromethyl)benzo[g]pteridine-2,4-dione is sourced from PubChem (CID 162415492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).