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

C11H5BrClN5O3 — CID 104787036

IUPAC6-(2-bromo-6-nitrophenoxy)-2-chloro-7H-purine
SMILESO=[N+]([O-])c1cccc(Br)c1Oc1nc(Cl)nc2nc[nH]c12
InChIInChI=1S/C11H5BrClN5O3/c12-5-2-1-3-6(18(19)20)8(5)21-10-7-9(15-4-14-7)16-11(13)17-10/h1-4H,(H,14,15,16,17)
InChIKeyOTKPEKVRSHDCFZ-UHFFFAOYSA-N
MW370.55 g/mol
LogP3.47
Rot. Bonds3

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

6-(2-bromo-6-nitrophenoxy)-2-chloro-7H-purine (PubChem CID 104787036) has the molecular formula C11H5BrClN5O3 and a molecular weight of 370.55 g/mol. Its IUPAC name is 6-(2-bromo-6-nitrophenoxy)-2-chloro-7H-purine.

Molecular Properties

Compound Name6-(2-bromo-6-nitrophenoxy)-2-chloro-7H-purine
PubChem CID104787036
Molecular FormulaC11H5BrClN5O3
Molecular Weight370.55 g/mol
Exact Mass368.93
IUPAC Name6-(2-bromo-6-nitrophenoxy)-2-chloro-7H-purine
SMILESO=[N+]([O-])c1cccc(Br)c1Oc1nc(Cl)nc2nc[nH]c12
InChIInChI=1S/C11H5BrClN5O3/c12-5-2-1-3-6(18(19)20)8(5)21-10-7-9(15-4-14-7)16-11(13)17-10/h1-4H,(H,14,15,16,17)
InChIKeyOTKPEKVRSHDCFZ-UHFFFAOYSA-N
XLogP3.47
TPSA106.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.55
LogP ≤ 53.47
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'}

Analyze 6-(2-bromo-6-nitrophenoxy)-2-chloro-7H-purine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-6-(5-chloro-2-nitrophenoxy)-7H-purine
CID 104787001
2-chloro-6-(3-chlorophenoxy)-7H-purine
CID 104786941
2-chloro-6-(3-chloro-2-fluorophenoxy)-7H-purine
CID 116688984
2-chloro-6-(2-ethylphenoxy)-7H-purine
CID 113453019
5-[(2-chloro-7H-purin-6-yl)oxy]quinoline
CID 103044721
6-(4-bromo-2-nitrophenoxy)-7H-purin-2-amine
CID 114787746
5-chloro-4-(2-methyl-6-nitrophenoxy)-1H-pyrimidin-6-one
CID 114676542
2-chloro-6-(5-chloro-2-methylphenoxy)-7H-purine
CID 104787024
2-chloro-6-[3-(trifluoromethyl)phenoxy]-7H-purine
CID 104786953
5-chloro-7-nitro-1H-imidazo[4,5-b]pyridine
CID 5375533
6-(3-bromo-5-fluorophenoxy)-2-chloro-7H-purine
CID 104697450
1-bromo-2-(2-chloroethoxy)-3-nitrobenzene
CID 81499939

Frequently Asked Questions

What is the IUPAC name of 6-(2-bromo-6-nitrophenoxy)-2-chloro-7H-purine?
The IUPAC name of 6-(2-bromo-6-nitrophenoxy)-2-chloro-7H-purine (CID 104787036) is 6-(2-bromo-6-nitrophenoxy)-2-chloro-7H-purine.
What is the SMILES notation for 6-(2-bromo-6-nitrophenoxy)-2-chloro-7H-purine?
The canonical SMILES for 6-(2-bromo-6-nitrophenoxy)-2-chloro-7H-purine is O=[N+]([O-])c1cccc(Br)c1Oc1nc(Cl)nc2nc[nH]c12.
What is the InChIKey of 6-(2-bromo-6-nitrophenoxy)-2-chloro-7H-purine?
The InChIKey is OTKPEKVRSHDCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BrClN5O3/c12-5-2-1-3-6(18(19)20)8(5)21-10-7-9(15-4-14-7)16-11(13)17-10/h1-4H,(H,14,15,16,17).
What are the key properties of 6-(2-bromo-6-nitrophenoxy)-2-chloro-7H-purine?
6-(2-bromo-6-nitrophenoxy)-2-chloro-7H-purine has a molecular weight of 370.55 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromo-6-nitrophenoxy)-2-chloro-7H-purine is sourced from PubChem (CID 104787036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).