8-chloro-3-cyclohexyl-7H-purine-2,6-dione

C11H13ClN4O2 — CID 70146367

IUPAC8-chloro-3-cyclohexyl-7H-purine-2,6-dione
SMILESO=c1[nH]c(=O)n(C2CCCCC2)c2nc(Cl)[nH]c12
InChIInChI=1S/C11H13ClN4O2/c12-10-13-7-8(14-10)16(11(18)15-9(7)17)6-4-2-1-3-5-6/h6H,1-5H2,(H,13,14)(H,15,17,18)
InChIKeyOUTJGZBASREQLF-UHFFFAOYSA-N
MW268.70 g/mol
LogP1.57
Rot. Bonds1

About 8-chloro-3-cyclohexyl-7H-purine-2,6-dione

8-chloro-3-cyclohexyl-7H-purine-2,6-dione (PubChem CID 70146367) has the molecular formula C11H13ClN4O2 and a molecular weight of 268.70 g/mol. Its IUPAC name is 8-chloro-3-cyclohexyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-chloro-3-cyclohexyl-7H-purine-2,6-dione
PubChem CID70146367
Molecular FormulaC11H13ClN4O2
Molecular Weight268.70 g/mol
Exact Mass268.07
IUPAC Name8-chloro-3-cyclohexyl-7H-purine-2,6-dione
SMILESO=c1[nH]c(=O)n(C2CCCCC2)c2nc(Cl)[nH]c12
InChIInChI=1S/C11H13ClN4O2/c12-10-13-7-8(14-10)16(11(18)15-9(7)17)6-4-2-1-3-5-6/h6H,1-5H2,(H,13,14)(H,15,17,18)
InChIKeyOUTJGZBASREQLF-UHFFFAOYSA-N
XLogP1.57
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-cyclohexyl-7H-purine-2,6-dione?
The IUPAC name of 8-chloro-3-cyclohexyl-7H-purine-2,6-dione (CID 70146367) is 8-chloro-3-cyclohexyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-chloro-3-cyclohexyl-7H-purine-2,6-dione?
The canonical SMILES for 8-chloro-3-cyclohexyl-7H-purine-2,6-dione is O=c1[nH]c(=O)n(C2CCCCC2)c2nc(Cl)[nH]c12.
What is the InChIKey of 8-chloro-3-cyclohexyl-7H-purine-2,6-dione?
The InChIKey is OUTJGZBASREQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O2/c12-10-13-7-8(14-10)16(11(18)15-9(7)17)6-4-2-1-3-5-6/h6H,1-5H2,(H,13,14)(H,15,17,18).
What are the key properties of 8-chloro-3-cyclohexyl-7H-purine-2,6-dione?
8-chloro-3-cyclohexyl-7H-purine-2,6-dione has a molecular weight of 268.70 g/mol, XLogP of 1.57, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-cyclohexyl-7H-purine-2,6-dione is sourced from PubChem (CID 70146367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).