1,1'-biphenyl;7,9-dihydro-3H-purine-2,6,8-trione

C17H14N4O3 — CID 174945142

IUPAC1,1'-biphenyl;7,9-dihydro-3H-purine-2,6,8-trione
SMILESO=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10.C5H4N4O3/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;10-3-1-2(7-4(11)6-1)8-5(12)9-3/h1-10H;(H4,6,7,8,9,10,11,12)
InChIKeyKBCDOETUXQTMOG-UHFFFAOYSA-N
MW322.32 g/mol
LogP1.59
Rot. Bonds1

About 1,1'-biphenyl;7,9-dihydro-3H-purine-2,6,8-trione

1,1'-biphenyl;7,9-dihydro-3H-purine-2,6,8-trione (PubChem CID 174945142) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is 1,1'-biphenyl;7,9-dihydro-3H-purine-2,6,8-trione.

Molecular Properties

Compound Name1,1'-biphenyl;7,9-dihydro-3H-purine-2,6,8-trione
PubChem CID174945142
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Name1,1'-biphenyl;7,9-dihydro-3H-purine-2,6,8-trione
SMILESO=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10.C5H4N4O3/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;10-3-1-2(7-4(11)6-1)8-5(12)9-3/h1-10H;(H4,6,7,8,9,10,11,12)
InChIKeyKBCDOETUXQTMOG-UHFFFAOYSA-N
XLogP1.59
TPSA114.37 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1'-biphenyl;7,9-dihydro-3H-purine-2,6,8-trione?
The IUPAC name of 1,1'-biphenyl;7,9-dihydro-3H-purine-2,6,8-trione (CID 174945142) is 1,1'-biphenyl;7,9-dihydro-3H-purine-2,6,8-trione.
What is the SMILES notation for 1,1'-biphenyl;7,9-dihydro-3H-purine-2,6,8-trione?
The canonical SMILES for 1,1'-biphenyl;7,9-dihydro-3H-purine-2,6,8-trione is O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1,1'-biphenyl;7,9-dihydro-3H-purine-2,6,8-trione?
The InChIKey is KBCDOETUXQTMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10.C5H4N4O3/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;10-3-1-2(7-4(11)6-1)8-5(12)9-3/h1-10H;(H4,6,7,8,9,10,11,12).
What are the key properties of 1,1'-biphenyl;7,9-dihydro-3H-purine-2,6,8-trione?
1,1'-biphenyl;7,9-dihydro-3H-purine-2,6,8-trione has a molecular weight of 322.32 g/mol, XLogP of 1.59, 1 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1'-biphenyl;7,9-dihydro-3H-purine-2,6,8-trione is sourced from PubChem (CID 174945142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).