9-(4,5-dimethoxy-2-nitrophenoxy)purine

C13H11N5O5 — CID 57046912

IUPAC9-(4,5-dimethoxy-2-nitrophenoxy)purine
SMILESCOc1cc(On2cnc3cncnc32)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C13H11N5O5/c1-21-11-3-9(18(19)20)10(4-12(11)22-2)23-17-7-16-8-5-14-6-15-13(8)17/h3-7H,1-2H3
InChIKeyCEZDJHMSUJZICC-UHFFFAOYSA-N
MW317.26 g/mol
LogP1.59
Rot. Bonds5

About 9-(4,5-dimethoxy-2-nitrophenoxy)purine

9-(4,5-dimethoxy-2-nitrophenoxy)purine (PubChem CID 57046912) has the molecular formula C13H11N5O5 and a molecular weight of 317.26 g/mol. Its IUPAC name is 9-(4,5-dimethoxy-2-nitrophenoxy)purine.

Molecular Properties

Compound Name9-(4,5-dimethoxy-2-nitrophenoxy)purine
PubChem CID57046912
Molecular FormulaC13H11N5O5
Molecular Weight317.26 g/mol
Exact Mass317.08
IUPAC Name9-(4,5-dimethoxy-2-nitrophenoxy)purine
SMILESCOc1cc(On2cnc3cncnc32)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C13H11N5O5/c1-21-11-3-9(18(19)20)10(4-12(11)22-2)23-17-7-16-8-5-14-6-15-13(8)17/h3-7H,1-2H3
InChIKeyCEZDJHMSUJZICC-UHFFFAOYSA-N
XLogP1.59
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

7-(2-methoxyethoxy)-6-nitroquinazoline
CID 86758317
6,7-dimethoxy-5-nitroquinazoline
CID 142974644
9-methoxy-3-nitropyrimido[1,6-a]pyrimidin-4-one
CID 142879385
7-methoxy-6-nitroquinoline-3-carbonitrile
CID 57156619
1-ethoxy-2-methoxy-5-methyl-4-nitrobenzene
CID 57346293
(4,5-dimethoxy-2-nitrophenyl)methyl-trimethylsilane
CID 14108631
1-(4,5-dimethoxy-2-nitrophenyl)imidazole-4-carboxylic acid
CID 83004258
1-(3-methoxy-4-nitrophenyl)-1,2,4-triazole
CID 58748366
(4-ethoxy-5-methoxy-2-nitrophenyl)methanol
CID 43311689
1-(4,5-dimethoxy-2-nitrophenyl)pyrazole
CID 83008145
4-methoxy-5-nitrobenzene-1,2-diol
CID 86249066
1-(4,5-dimethoxy-2-nitrophenyl)pyrrolidine
CID 616606

Frequently Asked Questions

What is the IUPAC name of 9-(4,5-dimethoxy-2-nitrophenoxy)purine?
The IUPAC name of 9-(4,5-dimethoxy-2-nitrophenoxy)purine (CID 57046912) is 9-(4,5-dimethoxy-2-nitrophenoxy)purine.
What is the SMILES notation for 9-(4,5-dimethoxy-2-nitrophenoxy)purine?
The canonical SMILES for 9-(4,5-dimethoxy-2-nitrophenoxy)purine is COc1cc(On2cnc3cncnc32)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 9-(4,5-dimethoxy-2-nitrophenoxy)purine?
The InChIKey is CEZDJHMSUJZICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O5/c1-21-11-3-9(18(19)20)10(4-12(11)22-2)23-17-7-16-8-5-14-6-15-13(8)17/h3-7H,1-2H3.
What are the key properties of 9-(4,5-dimethoxy-2-nitrophenoxy)purine?
9-(4,5-dimethoxy-2-nitrophenoxy)purine has a molecular weight of 317.26 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4,5-dimethoxy-2-nitrophenoxy)purine is sourced from PubChem (CID 57046912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).