8-(2-chlorophenoxy)-1,3,9-trimethyl-5H-purin-9-ium-2,6-dione

C14H14ClN4O3+ — CID 73122258

IUPAC8-(2-chlorophenoxy)-1,3,9-trimethyl-5H-purin-9-ium-2,6-dione
SMILESCN1C(=O)C2N=C(Oc3ccccc3Cl)[N+](C)=C2N(C)C1=O
InChIInChI=1S/C14H14ClN4O3/c1-17-11-10(12(20)19(3)14(21)18(11)2)16-13(17)22-9-7-5-4-6-8(9)15/h4-7,10H,1-3H3/q+1
InChIKeyCCOASTZWKSVBFF-UHFFFAOYSA-N
MW321.74 g/mol
LogP1.02
Rot. Bonds1

About 8-(2-chlorophenoxy)-1,3,9-trimethyl-5H-purin-9-ium-2,6-dione

8-(2-chlorophenoxy)-1,3,9-trimethyl-5H-purin-9-ium-2,6-dione (PubChem CID 73122258) has the molecular formula C14H14ClN4O3+ and a molecular weight of 321.74 g/mol. Its IUPAC name is 8-(2-chlorophenoxy)-1,3,9-trimethyl-5H-purin-9-ium-2,6-dione.

Molecular Properties

Compound Name8-(2-chlorophenoxy)-1,3,9-trimethyl-5H-purin-9-ium-2,6-dione
PubChem CID73122258
Molecular FormulaC14H14ClN4O3+
Molecular Weight321.74 g/mol
Exact Mass321.07
IUPAC Name8-(2-chlorophenoxy)-1,3,9-trimethyl-5H-purin-9-ium-2,6-dione
SMILESCN1C(=O)C2N=C(Oc3ccccc3Cl)[N+](C)=C2N(C)C1=O
InChIInChI=1S/C14H14ClN4O3/c1-17-11-10(12(20)19(3)14(21)18(11)2)16-13(17)22-9-7-5-4-6-8(9)15/h4-7,10H,1-3H3/q+1
InChIKeyCCOASTZWKSVBFF-UHFFFAOYSA-N
XLogP1.02
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.74
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(2-chlorophenoxy)-1,3,9-trimethyl-5H-purin-9-ium-2,6-dione?
The IUPAC name of 8-(2-chlorophenoxy)-1,3,9-trimethyl-5H-purin-9-ium-2,6-dione (CID 73122258) is 8-(2-chlorophenoxy)-1,3,9-trimethyl-5H-purin-9-ium-2,6-dione.
What is the SMILES notation for 8-(2-chlorophenoxy)-1,3,9-trimethyl-5H-purin-9-ium-2,6-dione?
The canonical SMILES for 8-(2-chlorophenoxy)-1,3,9-trimethyl-5H-purin-9-ium-2,6-dione is CN1C(=O)C2N=C(Oc3ccccc3Cl)[N+](C)=C2N(C)C1=O.
What is the InChIKey of 8-(2-chlorophenoxy)-1,3,9-trimethyl-5H-purin-9-ium-2,6-dione?
The InChIKey is CCOASTZWKSVBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN4O3/c1-17-11-10(12(20)19(3)14(21)18(11)2)16-13(17)22-9-7-5-4-6-8(9)15/h4-7,10H,1-3H3/q+1.
What are the key properties of 8-(2-chlorophenoxy)-1,3,9-trimethyl-5H-purin-9-ium-2,6-dione?
8-(2-chlorophenoxy)-1,3,9-trimethyl-5H-purin-9-ium-2,6-dione has a molecular weight of 321.74 g/mol, XLogP of 1.02, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chlorophenoxy)-1,3,9-trimethyl-5H-purin-9-ium-2,6-dione is sourced from PubChem (CID 73122258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).