9-bromo-1-phenacyl-3H-purine-2,6-dione

C13H9BrN4O3 — CID 174702964

IUPAC9-bromo-1-phenacyl-3H-purine-2,6-dione
SMILESO=C(Cn1c(=O)[nH]c2c(ncn2Br)c1=O)c1ccccc1
InChIInChI=1S/C13H9BrN4O3/c14-18-7-15-10-11(18)16-13(21)17(12(10)20)6-9(19)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,16,21)
InChIKeyBGGBHXLDPHJYNT-UHFFFAOYSA-N
MW349.14 g/mol
LogP0.93
Rot. Bonds3

About 9-bromo-1-phenacyl-3H-purine-2,6-dione

9-bromo-1-phenacyl-3H-purine-2,6-dione (PubChem CID 174702964) has the molecular formula C13H9BrN4O3 and a molecular weight of 349.14 g/mol. Its IUPAC name is 9-bromo-1-phenacyl-3H-purine-2,6-dione.

Molecular Properties

Compound Name9-bromo-1-phenacyl-3H-purine-2,6-dione
PubChem CID174702964
Molecular FormulaC13H9BrN4O3
Molecular Weight349.14 g/mol
Exact Mass347.99
IUPAC Name9-bromo-1-phenacyl-3H-purine-2,6-dione
SMILESO=C(Cn1c(=O)[nH]c2c(ncn2Br)c1=O)c1ccccc1
InChIInChI=1S/C13H9BrN4O3/c14-18-7-15-10-11(18)16-13(21)17(12(10)20)6-9(19)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,16,21)
InChIKeyBGGBHXLDPHJYNT-UHFFFAOYSA-N
XLogP0.93
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.14
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-1-phenacyl-3H-purine-2,6-dione?
The IUPAC name of 9-bromo-1-phenacyl-3H-purine-2,6-dione (CID 174702964) is 9-bromo-1-phenacyl-3H-purine-2,6-dione.
What is the SMILES notation for 9-bromo-1-phenacyl-3H-purine-2,6-dione?
The canonical SMILES for 9-bromo-1-phenacyl-3H-purine-2,6-dione is O=C(Cn1c(=O)[nH]c2c(ncn2Br)c1=O)c1ccccc1.
What is the InChIKey of 9-bromo-1-phenacyl-3H-purine-2,6-dione?
The InChIKey is BGGBHXLDPHJYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN4O3/c14-18-7-15-10-11(18)16-13(21)17(12(10)20)6-9(19)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,16,21).
What are the key properties of 9-bromo-1-phenacyl-3H-purine-2,6-dione?
9-bromo-1-phenacyl-3H-purine-2,6-dione has a molecular weight of 349.14 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-1-phenacyl-3H-purine-2,6-dione is sourced from PubChem (CID 174702964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).