2-chloro-7-methyl-9H-purin-8-one

C6H5ClN4O — CID 88548661

IUPAC2-chloro-7-methyl-9H-purin-8-one
SMILESCn1c(=O)[nH]c2nc(Cl)ncc21
InChIInChI=1S/C6H5ClN4O/c1-11-3-2-8-5(7)9-4(3)10-6(11)12/h2H,1H3,(H,8,9,10,12)
InChIKeyCPAAEGXEHWCCPD-UHFFFAOYSA-N
MW184.59 g/mol
LogP0.31
Rot. Bonds

About 2-chloro-7-methyl-9H-purin-8-one

2-chloro-7-methyl-9H-purin-8-one (PubChem CID 88548661) has the molecular formula C6H5ClN4O and a molecular weight of 184.59 g/mol. Its IUPAC name is 2-chloro-7-methyl-9H-purin-8-one.

Molecular Properties

Compound Name2-chloro-7-methyl-9H-purin-8-one
PubChem CID88548661
Molecular FormulaC6H5ClN4O
Molecular Weight184.59 g/mol
Exact Mass184.02
IUPAC Name2-chloro-7-methyl-9H-purin-8-one
SMILESCn1c(=O)[nH]c2nc(Cl)ncc21
InChIInChI=1S/C6H5ClN4O/c1-11-3-2-8-5(7)9-4(3)10-6(11)12/h2H,1H3,(H,8,9,10,12)
InChIKeyCPAAEGXEHWCCPD-UHFFFAOYSA-N
XLogP0.31
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.59
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-methyl-9H-purin-8-one?
The IUPAC name of 2-chloro-7-methyl-9H-purin-8-one (CID 88548661) is 2-chloro-7-methyl-9H-purin-8-one.
What is the SMILES notation for 2-chloro-7-methyl-9H-purin-8-one?
The canonical SMILES for 2-chloro-7-methyl-9H-purin-8-one is Cn1c(=O)[nH]c2nc(Cl)ncc21.
What is the InChIKey of 2-chloro-7-methyl-9H-purin-8-one?
The InChIKey is CPAAEGXEHWCCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN4O/c1-11-3-2-8-5(7)9-4(3)10-6(11)12/h2H,1H3,(H,8,9,10,12).
What are the key properties of 2-chloro-7-methyl-9H-purin-8-one?
2-chloro-7-methyl-9H-purin-8-one has a molecular weight of 184.59 g/mol, XLogP of 0.31, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-methyl-9H-purin-8-one is sourced from PubChem (CID 88548661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).