6-(4-bromo-2-nitrophenoxy)-7H-purin-2-amine

C11H7BrN6O3 — CID 114787746

IUPAC6-(4-bromo-2-nitrophenoxy)-7H-purin-2-amine
SMILESNc1nc(Oc2ccc(Br)cc2[N+](=O)[O-])c2[nH]cnc2n1
InChIInChI=1S/C11H7BrN6O3/c12-5-1-2-7(6(3-5)18(19)20)21-10-8-9(15-4-14-8)16-11(13)17-10/h1-4H,(H3,13,14,15,16,17)
InChIKeyAXCHWFRQZSUOPA-UHFFFAOYSA-N
MW351.12 g/mol
LogP2.40
Rot. Bonds3

About 6-(4-bromo-2-nitrophenoxy)-7H-purin-2-amine

6-(4-bromo-2-nitrophenoxy)-7H-purin-2-amine (PubChem CID 114787746) has the molecular formula C11H7BrN6O3 and a molecular weight of 351.12 g/mol. Its IUPAC name is 6-(4-bromo-2-nitrophenoxy)-7H-purin-2-amine.

Molecular Properties

Compound Name6-(4-bromo-2-nitrophenoxy)-7H-purin-2-amine
PubChem CID114787746
Molecular FormulaC11H7BrN6O3
Molecular Weight351.12 g/mol
Exact Mass349.98
IUPAC Name6-(4-bromo-2-nitrophenoxy)-7H-purin-2-amine
SMILESNc1nc(Oc2ccc(Br)cc2[N+](=O)[O-])c2[nH]cnc2n1
InChIInChI=1S/C11H7BrN6O3/c12-5-1-2-7(6(3-5)18(19)20)21-10-8-9(15-4-14-8)16-11(13)17-10/h1-4H,(H3,13,14,15,16,17)
InChIKeyAXCHWFRQZSUOPA-UHFFFAOYSA-N
XLogP2.40
TPSA132.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.12
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(5-bromo-2-fluorophenoxy)-7H-purin-2-amine
CID 114788110
6-(2-methyl-4-nitrophenoxy)-7H-purin-2-amine
CID 114788030
6-(4-bromo-2-nitrophenoxy)-5-nitropyridin-2-amine
CID 80862579
2-chloro-6-(5-chloro-2-nitrophenoxy)-7H-purine
CID 104787001
5-bromo-2-(4-bromo-2-nitrophenoxy)-3-nitropyridine
CID 65430932
6-(4-bromo-2-nitrophenoxy)-2,5-dimethylpyrimidin-4-amine
CID 80876605
5-bromo-2-(4-bromo-2-nitrophenoxy)-3-chloropyridine
CID 103583721
6-(4-bromo-2-nitrophenoxy)-2-methylpyrimidin-4-amine
CID 80876831
6-(2,3-dimethylphenoxy)-7H-purin-2-amine
CID 114787154
6-N-(5-bromo-2-methoxyphenyl)-7H-purine-2,6-diamine
CID 114784409
6-(4-bromo-2-nitrophenoxy)-2-methylsulfanylpyrimidin-4-amine
CID 80877132
6-(2-bromo-6-nitrophenoxy)-2-chloro-7H-purine
CID 104787036

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-2-nitrophenoxy)-7H-purin-2-amine?
The IUPAC name of 6-(4-bromo-2-nitrophenoxy)-7H-purin-2-amine (CID 114787746) is 6-(4-bromo-2-nitrophenoxy)-7H-purin-2-amine.
What is the SMILES notation for 6-(4-bromo-2-nitrophenoxy)-7H-purin-2-amine?
The canonical SMILES for 6-(4-bromo-2-nitrophenoxy)-7H-purin-2-amine is Nc1nc(Oc2ccc(Br)cc2[N+](=O)[O-])c2[nH]cnc2n1.
What is the InChIKey of 6-(4-bromo-2-nitrophenoxy)-7H-purin-2-amine?
The InChIKey is AXCHWFRQZSUOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrN6O3/c12-5-1-2-7(6(3-5)18(19)20)21-10-8-9(15-4-14-8)16-11(13)17-10/h1-4H,(H3,13,14,15,16,17).
What are the key properties of 6-(4-bromo-2-nitrophenoxy)-7H-purin-2-amine?
6-(4-bromo-2-nitrophenoxy)-7H-purin-2-amine has a molecular weight of 351.12 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromo-2-nitrophenoxy)-7H-purin-2-amine is sourced from PubChem (CID 114787746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).