9-(2-chloropropan-2-yl)purine

C8H9ClN4 — CID 174393193

IUPAC9-(2-chloropropan-2-yl)purine
SMILESCC(C)(Cl)n1cnc2cncnc21
InChIInChI=1S/C8H9ClN4/c1-8(2,9)13-5-12-6-3-10-4-11-7(6)13/h3-5H,1-2H3
InChIKeyIIBZUAFCZHUKOF-UHFFFAOYSA-N
MW196.64 g/mol
LogP1.76
Rot. Bonds1

About 9-(2-chloropropan-2-yl)purine

9-(2-chloropropan-2-yl)purine (PubChem CID 174393193) has the molecular formula C8H9ClN4 and a molecular weight of 196.64 g/mol. Its IUPAC name is 9-(2-chloropropan-2-yl)purine.

Molecular Properties

Compound Name9-(2-chloropropan-2-yl)purine
PubChem CID174393193
Molecular FormulaC8H9ClN4
Molecular Weight196.64 g/mol
Exact Mass196.05
IUPAC Name9-(2-chloropropan-2-yl)purine
SMILESCC(C)(Cl)n1cnc2cncnc21
InChIInChI=1S/C8H9ClN4/c1-8(2,9)13-5-12-6-3-10-4-11-7(6)13/h3-5H,1-2H3
InChIKeyIIBZUAFCZHUKOF-UHFFFAOYSA-N
XLogP1.76
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.64
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(2-chloropropan-2-yl)purine?
The IUPAC name of 9-(2-chloropropan-2-yl)purine (CID 174393193) is 9-(2-chloropropan-2-yl)purine.
What is the SMILES notation for 9-(2-chloropropan-2-yl)purine?
The canonical SMILES for 9-(2-chloropropan-2-yl)purine is CC(C)(Cl)n1cnc2cncnc21.
What is the InChIKey of 9-(2-chloropropan-2-yl)purine?
The InChIKey is IIBZUAFCZHUKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN4/c1-8(2,9)13-5-12-6-3-10-4-11-7(6)13/h3-5H,1-2H3.
What are the key properties of 9-(2-chloropropan-2-yl)purine?
9-(2-chloropropan-2-yl)purine has a molecular weight of 196.64 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-chloropropan-2-yl)purine is sourced from PubChem (CID 174393193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).