2-chloro-9-propan-2-yl-7H-purin-8-one

C8H9ClN4O — CID 86653465

IUPAC2-chloro-9-propan-2-yl-7H-purin-8-one
SMILESCC(C)n1c(=O)[nH]c2cnc(Cl)nc21
InChIInChI=1S/C8H9ClN4O/c1-4(2)13-6-5(11-8(13)14)3-10-7(9)12-6/h3-4H,1-2H3,(H,11,14)
InChIKeyXLCYSDLMDFHRIC-UHFFFAOYSA-N
MW212.64 g/mol
LogP1.35
Rot. Bonds1

About 2-chloro-9-propan-2-yl-7H-purin-8-one

2-chloro-9-propan-2-yl-7H-purin-8-one (PubChem CID 86653465) has the molecular formula C8H9ClN4O and a molecular weight of 212.64 g/mol. Its IUPAC name is 2-chloro-9-propan-2-yl-7H-purin-8-one.

Molecular Properties

Compound Name2-chloro-9-propan-2-yl-7H-purin-8-one
PubChem CID86653465
Molecular FormulaC8H9ClN4O
Molecular Weight212.64 g/mol
Exact Mass212.05
IUPAC Name2-chloro-9-propan-2-yl-7H-purin-8-one
SMILESCC(C)n1c(=O)[nH]c2cnc(Cl)nc21
InChIInChI=1S/C8H9ClN4O/c1-4(2)13-6-5(11-8(13)14)3-10-7(9)12-6/h3-4H,1-2H3,(H,11,14)
InChIKeyXLCYSDLMDFHRIC-UHFFFAOYSA-N
XLogP1.35
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.64
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-chloro-9-propan-2-yl-7H-purin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-propan-2-yl-7H-purin-8-one?
The IUPAC name of 2-chloro-9-propan-2-yl-7H-purin-8-one (CID 86653465) is 2-chloro-9-propan-2-yl-7H-purin-8-one.
What is the SMILES notation for 2-chloro-9-propan-2-yl-7H-purin-8-one?
The canonical SMILES for 2-chloro-9-propan-2-yl-7H-purin-8-one is CC(C)n1c(=O)[nH]c2cnc(Cl)nc21.
What is the InChIKey of 2-chloro-9-propan-2-yl-7H-purin-8-one?
The InChIKey is XLCYSDLMDFHRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN4O/c1-4(2)13-6-5(11-8(13)14)3-10-7(9)12-6/h3-4H,1-2H3,(H,11,14).
What are the key properties of 2-chloro-9-propan-2-yl-7H-purin-8-one?
2-chloro-9-propan-2-yl-7H-purin-8-one has a molecular weight of 212.64 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9-propan-2-yl-7H-purin-8-one is sourced from PubChem (CID 86653465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).