6-chloro-2,8-dimethyl-7-(3-nitrophenyl)purine

C13H10ClN5O2 — CID 132588090

IUPAC6-chloro-2,8-dimethyl-7-(3-nitrophenyl)purine
SMILESCc1nc(Cl)c2c(n1)nc(C)n2-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H10ClN5O2/c1-7-15-12(14)11-13(16-7)17-8(2)18(11)9-4-3-5-10(6-9)19(20)21/h3-6H,1-2H3
InChIKeyUCHZUJCLZBBHBQ-UHFFFAOYSA-N
MW303.71 g/mol
LogP2.99
Rot. Bonds2

About 6-chloro-2,8-dimethyl-7-(3-nitrophenyl)purine

6-chloro-2,8-dimethyl-7-(3-nitrophenyl)purine (PubChem CID 132588090) has the molecular formula C13H10ClN5O2 and a molecular weight of 303.71 g/mol. Its IUPAC name is 6-chloro-2,8-dimethyl-7-(3-nitrophenyl)purine.

Molecular Properties

Compound Name6-chloro-2,8-dimethyl-7-(3-nitrophenyl)purine
PubChem CID132588090
Molecular FormulaC13H10ClN5O2
Molecular Weight303.71 g/mol
Exact Mass303.05
IUPAC Name6-chloro-2,8-dimethyl-7-(3-nitrophenyl)purine
SMILESCc1nc(Cl)c2c(n1)nc(C)n2-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H10ClN5O2/c1-7-15-12(14)11-13(16-7)17-8(2)18(11)9-4-3-5-10(6-9)19(20)21/h3-6H,1-2H3
InChIKeyUCHZUJCLZBBHBQ-UHFFFAOYSA-N
XLogP2.99
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.71
LogP ≤ 52.99
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-8-methyl-7-(4-nitrophenyl)purine
CID 132588094
ethyl 2,5-dimethyl-3-(3-nitrophenyl)imidazole-4-carboxylate
CID 102441700
5-methyl-2-(3-nitrophenyl)-1,2,4-triazol-3-amine
CID 62679220
2-chloro-5-methyl-8-(3-nitrophenyl)pyrido[2,3-d]pyrimidin-7-one
CID 142304219
2-methyl-1-(3-nitrophenyl)imidazole
CID 59199671
6-chloro-7-(3-nitrophenyl)purine
CID 132588085
2,6-bis(3-nitrophenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 635208
5,6-dichloro-2-(3-nitrophenyl)isoindole-1,3-dione
CID 3794451
5-chloro-4-ethyl-3-methyl-1-(3-nitrophenyl)pyrazole
CID 66020540
4-chloro-6-ethyl-5-methyl-2-(3-nitrophenyl)pyrimidine
CID 63548439
6-hydroxy-5-methyl-1-(3-nitrophenyl)pyrimidine-2,4-dione
CID 112599075
5-chloro-3-methyl-N'-(3-nitrobenzoyl)-1-phenylpyrazole-4-carbohydrazide
CID 29259929

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2,8-dimethyl-7-(3-nitrophenyl)purine?
The IUPAC name of 6-chloro-2,8-dimethyl-7-(3-nitrophenyl)purine (CID 132588090) is 6-chloro-2,8-dimethyl-7-(3-nitrophenyl)purine.
What is the SMILES notation for 6-chloro-2,8-dimethyl-7-(3-nitrophenyl)purine?
The canonical SMILES for 6-chloro-2,8-dimethyl-7-(3-nitrophenyl)purine is Cc1nc(Cl)c2c(n1)nc(C)n2-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 6-chloro-2,8-dimethyl-7-(3-nitrophenyl)purine?
The InChIKey is UCHZUJCLZBBHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN5O2/c1-7-15-12(14)11-13(16-7)17-8(2)18(11)9-4-3-5-10(6-9)19(20)21/h3-6H,1-2H3.
What are the key properties of 6-chloro-2,8-dimethyl-7-(3-nitrophenyl)purine?
6-chloro-2,8-dimethyl-7-(3-nitrophenyl)purine has a molecular weight of 303.71 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2,8-dimethyl-7-(3-nitrophenyl)purine is sourced from PubChem (CID 132588090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).