6-chloro-7-(3-nitrophenyl)purine

C11H6ClN5O2 — CID 132588085

IUPAC6-chloro-7-(3-nitrophenyl)purine
SMILESO=[N+]([O-])c1cccc(-n2cnc3ncnc(Cl)c32)c1
InChIInChI=1S/C11H6ClN5O2/c12-10-9-11(14-5-13-10)15-6-16(9)7-2-1-3-8(4-7)17(18)19/h1-6H
InChIKeyIOYDSTKICCONDL-UHFFFAOYSA-N
MW275.66 g/mol
LogP2.38
Rot. Bonds2

About 6-chloro-7-(3-nitrophenyl)purine

6-chloro-7-(3-nitrophenyl)purine (PubChem CID 132588085) has the molecular formula C11H6ClN5O2 and a molecular weight of 275.66 g/mol. Its IUPAC name is 6-chloro-7-(3-nitrophenyl)purine.

Molecular Properties

Compound Name6-chloro-7-(3-nitrophenyl)purine
PubChem CID132588085
Molecular FormulaC11H6ClN5O2
Molecular Weight275.66 g/mol
Exact Mass275.02
IUPAC Name6-chloro-7-(3-nitrophenyl)purine
SMILESO=[N+]([O-])c1cccc(-n2cnc3ncnc(Cl)c32)c1
InChIInChI=1S/C11H6ClN5O2/c12-10-9-11(14-5-13-10)15-6-16(9)7-2-1-3-8(4-7)17(18)19/h1-6H
InChIKeyIOYDSTKICCONDL-UHFFFAOYSA-N
XLogP2.38
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.66
LogP ≤ 52.38
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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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(3-nitrophenyl)purine?
The IUPAC name of 6-chloro-7-(3-nitrophenyl)purine (CID 132588085) is 6-chloro-7-(3-nitrophenyl)purine.
What is the SMILES notation for 6-chloro-7-(3-nitrophenyl)purine?
The canonical SMILES for 6-chloro-7-(3-nitrophenyl)purine is O=[N+]([O-])c1cccc(-n2cnc3ncnc(Cl)c32)c1.
What is the InChIKey of 6-chloro-7-(3-nitrophenyl)purine?
The InChIKey is IOYDSTKICCONDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClN5O2/c12-10-9-11(14-5-13-10)15-6-16(9)7-2-1-3-8(4-7)17(18)19/h1-6H.
What are the key properties of 6-chloro-7-(3-nitrophenyl)purine?
6-chloro-7-(3-nitrophenyl)purine has a molecular weight of 275.66 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(3-nitrophenyl)purine is sourced from PubChem (CID 132588085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).