3-chloro-5-(7H-purin-8-yl)phenol

C11H7ClN4O — CID 167797751

IUPAC3-chloro-5-(7H-purin-8-yl)phenol
SMILESOc1cc(Cl)cc(-c2nc3ncncc3[nH]2)c1
InChIInChI=1S/C11H7ClN4O/c12-7-1-6(2-8(17)3-7)10-15-9-4-13-5-14-11(9)16-10/h1-5,17H,(H,13,14,15,16)
InChIKeyMYLJSIVNZVZMEX-UHFFFAOYSA-N
MW246.66 g/mol
LogP2.38
Rot. Bonds1

About 3-chloro-5-(7H-purin-8-yl)phenol

3-chloro-5-(7H-purin-8-yl)phenol (PubChem CID 167797751) has the molecular formula C11H7ClN4O and a molecular weight of 246.66 g/mol. Its IUPAC name is 3-chloro-5-(7H-purin-8-yl)phenol.

Molecular Properties

Compound Name3-chloro-5-(7H-purin-8-yl)phenol
PubChem CID167797751
Molecular FormulaC11H7ClN4O
Molecular Weight246.66 g/mol
Exact Mass246.03
IUPAC Name3-chloro-5-(7H-purin-8-yl)phenol
SMILESOc1cc(Cl)cc(-c2nc3ncncc3[nH]2)c1
InChIInChI=1S/C11H7ClN4O/c12-7-1-6(2-8(17)3-7)10-15-9-4-13-5-14-11(9)16-10/h1-5,17H,(H,13,14,15,16)
InChIKeyMYLJSIVNZVZMEX-UHFFFAOYSA-N
XLogP2.38
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.66
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(7H-purin-8-yl)phenol?
The IUPAC name of 3-chloro-5-(7H-purin-8-yl)phenol (CID 167797751) is 3-chloro-5-(7H-purin-8-yl)phenol.
What is the SMILES notation for 3-chloro-5-(7H-purin-8-yl)phenol?
The canonical SMILES for 3-chloro-5-(7H-purin-8-yl)phenol is Oc1cc(Cl)cc(-c2nc3ncncc3[nH]2)c1.
What is the InChIKey of 3-chloro-5-(7H-purin-8-yl)phenol?
The InChIKey is MYLJSIVNZVZMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN4O/c12-7-1-6(2-8(17)3-7)10-15-9-4-13-5-14-11(9)16-10/h1-5,17H,(H,13,14,15,16).
What are the key properties of 3-chloro-5-(7H-purin-8-yl)phenol?
3-chloro-5-(7H-purin-8-yl)phenol has a molecular weight of 246.66 g/mol, XLogP of 2.38, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(7H-purin-8-yl)phenol is sourced from PubChem (CID 167797751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).