6-chloro-8-methyl-7-(4-nitrophenyl)purine

C12H8ClN5O2 — CID 132588094

IUPAC6-chloro-8-methyl-7-(4-nitrophenyl)purine
SMILESCc1nc2ncnc(Cl)c2n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H8ClN5O2/c1-7-16-12-10(11(13)14-6-15-12)17(7)8-2-4-9(5-3-8)18(19)20/h2-6H,1H3
InChIKeyQPIGVWUOVTZALU-UHFFFAOYSA-N
MW289.68 g/mol
LogP2.69
Rot. Bonds2

About 6-chloro-8-methyl-7-(4-nitrophenyl)purine

6-chloro-8-methyl-7-(4-nitrophenyl)purine (PubChem CID 132588094) has the molecular formula C12H8ClN5O2 and a molecular weight of 289.68 g/mol. Its IUPAC name is 6-chloro-8-methyl-7-(4-nitrophenyl)purine.

Molecular Properties

Compound Name6-chloro-8-methyl-7-(4-nitrophenyl)purine
PubChem CID132588094
Molecular FormulaC12H8ClN5O2
Molecular Weight289.68 g/mol
Exact Mass289.04
IUPAC Name6-chloro-8-methyl-7-(4-nitrophenyl)purine
SMILESCc1nc2ncnc(Cl)c2n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H8ClN5O2/c1-7-16-12-10(11(13)14-6-15-12)17(7)8-2-4-9(5-3-8)18(19)20/h2-6H,1H3
InChIKeyQPIGVWUOVTZALU-UHFFFAOYSA-N
XLogP2.69
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.68
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-chloro-2,8-dimethyl-7-(3-nitrophenyl)purine
CID 132588090
8-amino-2-methyl-7-(4-nitrophenyl)-1H-purin-6-one
CID 137254771
6-chloro-7-(3-nitrophenyl)purine
CID 132588085
1-(4-methylphenyl)-5-nitro-2-(4-nitrophenyl)imidazole
CID 174944724
2-methyl-1-(4-nitrophenyl)-5-(trifluoromethyl)imidazole
CID 22989693
2-methyl-1-(4-methylphenyl)-5-nitrobenzimidazole
CID 622425
3,4-dichloro-1-(4-nitrophenyl)pyrrole-2,5-dione
CID 7109767
3-methyl-1-(4-nitrophenyl)-1,2,4-triazole
CID 12877065
5-chloro-1-(4-nitrophenyl)-3-propan-2-ylpyrazole-4-carbaldehyde
CID 43145564
1-(2-chloro-4-nitrophenyl)-5-methyl-1,2,4-triazole
CID 134610331
3,4-bis(4-nitrophenyl)-1H-1,2,4-triazol-5-one
CID 58533287
2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrole
CID 682767

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-methyl-7-(4-nitrophenyl)purine?
The IUPAC name of 6-chloro-8-methyl-7-(4-nitrophenyl)purine (CID 132588094) is 6-chloro-8-methyl-7-(4-nitrophenyl)purine.
What is the SMILES notation for 6-chloro-8-methyl-7-(4-nitrophenyl)purine?
The canonical SMILES for 6-chloro-8-methyl-7-(4-nitrophenyl)purine is Cc1nc2ncnc(Cl)c2n1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 6-chloro-8-methyl-7-(4-nitrophenyl)purine?
The InChIKey is QPIGVWUOVTZALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN5O2/c1-7-16-12-10(11(13)14-6-15-12)17(7)8-2-4-9(5-3-8)18(19)20/h2-6H,1H3.
What are the key properties of 6-chloro-8-methyl-7-(4-nitrophenyl)purine?
6-chloro-8-methyl-7-(4-nitrophenyl)purine has a molecular weight of 289.68 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-methyl-7-(4-nitrophenyl)purine is sourced from PubChem (CID 132588094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).