2-chloro-6-(5-chloro-2-nitrophenoxy)-7H-purine

C11H5Cl2N5O3 — CID 104787001

IUPAC2-chloro-6-(5-chloro-2-nitrophenoxy)-7H-purine
SMILESO=[N+]([O-])c1ccc(Cl)cc1Oc1nc(Cl)nc2nc[nH]c12
InChIInChI=1S/C11H5Cl2N5O3/c12-5-1-2-6(18(19)20)7(3-5)21-10-8-9(15-4-14-8)16-11(13)17-10/h1-4H,(H,14,15,16,17)
InChIKeyHFYCHKNRQBQYBX-UHFFFAOYSA-N
MW326.10 g/mol
LogP3.36
Rot. Bonds3

About 2-chloro-6-(5-chloro-2-nitrophenoxy)-7H-purine

2-chloro-6-(5-chloro-2-nitrophenoxy)-7H-purine (PubChem CID 104787001) has the molecular formula C11H5Cl2N5O3 and a molecular weight of 326.10 g/mol. Its IUPAC name is 2-chloro-6-(5-chloro-2-nitrophenoxy)-7H-purine.

Molecular Properties

Compound Name2-chloro-6-(5-chloro-2-nitrophenoxy)-7H-purine
PubChem CID104787001
Molecular FormulaC11H5Cl2N5O3
Molecular Weight326.10 g/mol
Exact Mass324.98
IUPAC Name2-chloro-6-(5-chloro-2-nitrophenoxy)-7H-purine
SMILESO=[N+]([O-])c1ccc(Cl)cc1Oc1nc(Cl)nc2nc[nH]c12
InChIInChI=1S/C11H5Cl2N5O3/c12-5-1-2-6(18(19)20)7(3-5)21-10-8-9(15-4-14-8)16-11(13)17-10/h1-4H,(H,14,15,16,17)
InChIKeyHFYCHKNRQBQYBX-UHFFFAOYSA-N
XLogP3.36
TPSA106.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.10
LogP ≤ 53.36
H-Bond Donors ≤ 51
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

2-chloro-6-(5-chloro-2-methylphenoxy)-7H-purine
CID 104787024
6-(2-bromo-6-nitrophenoxy)-2-chloro-7H-purine
CID 104787036
2-chloro-4-(5-chloro-2-nitrophenoxy)-6-methoxy-1,3,5-triazine
CID 62859158
6-(4-bromo-2-nitrophenoxy)-7H-purin-2-amine
CID 114787746
2-chloro-6-(3-chlorophenoxy)-7H-purine
CID 104786941
2-chloro-6-(2-ethylphenoxy)-7H-purine
CID 113453019
2-chloro-6-(2,3,5-trimethylphenoxy)-7H-purine
CID 104786959
2-chloro-6-(3,4-dimethylphenoxy)-7H-purine
CID 113453013
2-chloro-6-(2-methyl-5-propan-2-ylphenoxy)-7H-purine
CID 104786973
5-chloro-7-nitro-1H-imidazo[4,5-b]pyridine
CID 5375533
6-(5-chloro-2-nitrophenoxy)-5-methylpyrimidin-4-amine
CID 80873761
5-[(2-chloro-7H-purin-6-yl)oxy]quinoline
CID 103044721

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(5-chloro-2-nitrophenoxy)-7H-purine?
The IUPAC name of 2-chloro-6-(5-chloro-2-nitrophenoxy)-7H-purine (CID 104787001) is 2-chloro-6-(5-chloro-2-nitrophenoxy)-7H-purine.
What is the SMILES notation for 2-chloro-6-(5-chloro-2-nitrophenoxy)-7H-purine?
The canonical SMILES for 2-chloro-6-(5-chloro-2-nitrophenoxy)-7H-purine is O=[N+]([O-])c1ccc(Cl)cc1Oc1nc(Cl)nc2nc[nH]c12.
What is the InChIKey of 2-chloro-6-(5-chloro-2-nitrophenoxy)-7H-purine?
The InChIKey is HFYCHKNRQBQYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5Cl2N5O3/c12-5-1-2-6(18(19)20)7(3-5)21-10-8-9(15-4-14-8)16-11(13)17-10/h1-4H,(H,14,15,16,17).
What are the key properties of 2-chloro-6-(5-chloro-2-nitrophenoxy)-7H-purine?
2-chloro-6-(5-chloro-2-nitrophenoxy)-7H-purine has a molecular weight of 326.10 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(5-chloro-2-nitrophenoxy)-7H-purine is sourced from PubChem (CID 104787001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).