9-benzyl-1H-purin-6-one

C12H10N4O — CID 135418567

IUPAC9-benzyl-1H-purin-6-one
SMILESO=c1[nH]cnc2c1ncn2Cc1ccccc1
InChIInChI=1S/C12H10N4O/c17-12-10-11(13-7-14-12)16(8-15-10)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H,13,14,17)
InChIKeyFEHXCQIELXUATK-UHFFFAOYSA-N
MW226.24 g/mol
LogP1.17
Rot. Bonds2

About 9-benzyl-1H-purin-6-one

9-benzyl-1H-purin-6-one (PubChem CID 135418567) has the molecular formula C12H10N4O and a molecular weight of 226.24 g/mol. Its IUPAC name is 9-benzyl-1H-purin-6-one.

Molecular Properties

Compound Name9-benzyl-1H-purin-6-one
PubChem CID135418567
Molecular FormulaC12H10N4O
Molecular Weight226.24 g/mol
Exact Mass226.09
IUPAC Name9-benzyl-1H-purin-6-one
SMILESO=c1[nH]cnc2c1ncn2Cc1ccccc1
InChIInChI=1S/C12H10N4O/c17-12-10-11(13-7-14-12)16(8-15-10)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H,13,14,17)
InChIKeyFEHXCQIELXUATK-UHFFFAOYSA-N
XLogP1.17
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-1H-purin-6-one?
The IUPAC name of 9-benzyl-1H-purin-6-one (CID 135418567) is 9-benzyl-1H-purin-6-one.
What is the SMILES notation for 9-benzyl-1H-purin-6-one?
The canonical SMILES for 9-benzyl-1H-purin-6-one is O=c1[nH]cnc2c1ncn2Cc1ccccc1.
What is the InChIKey of 9-benzyl-1H-purin-6-one?
The InChIKey is FEHXCQIELXUATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O/c17-12-10-11(13-7-14-12)16(8-15-10)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H,13,14,17).
What are the key properties of 9-benzyl-1H-purin-6-one?
9-benzyl-1H-purin-6-one has a molecular weight of 226.24 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-1H-purin-6-one is sourced from PubChem (CID 135418567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).