2-(6-methoxy-9-methylpurin-8-yl)benzonitrile

C14H11N5O — CID 134951945

IUPAC2-(6-methoxy-9-methylpurin-8-yl)benzonitrile
SMILESCOc1ncnc2c1nc(-c1ccccc1C#N)n2C
InChIInChI=1S/C14H11N5O/c1-19-12(10-6-4-3-5-9(10)7-15)18-11-13(19)16-8-17-14(11)20-2/h3-6,8H,1-2H3
InChIKeyHMQPSMVOCBMCMM-UHFFFAOYSA-N
MW265.28 g/mol
LogP1.91
Rot. Bonds2

About 2-(6-methoxy-9-methylpurin-8-yl)benzonitrile

2-(6-methoxy-9-methylpurin-8-yl)benzonitrile (PubChem CID 134951945) has the molecular formula C14H11N5O and a molecular weight of 265.28 g/mol. Its IUPAC name is 2-(6-methoxy-9-methylpurin-8-yl)benzonitrile.

Molecular Properties

Compound Name2-(6-methoxy-9-methylpurin-8-yl)benzonitrile
PubChem CID134951945
Molecular FormulaC14H11N5O
Molecular Weight265.28 g/mol
Exact Mass265.10
IUPAC Name2-(6-methoxy-9-methylpurin-8-yl)benzonitrile
SMILESCOc1ncnc2c1nc(-c1ccccc1C#N)n2C
InChIInChI=1S/C14H11N5O/c1-19-12(10-6-4-3-5-9(10)7-15)18-11-13(19)16-8-17-14(11)20-2/h3-6,8H,1-2H3
InChIKeyHMQPSMVOCBMCMM-UHFFFAOYSA-N
XLogP1.91
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxy-9-methylpurin-8-yl)benzonitrile?
The IUPAC name of 2-(6-methoxy-9-methylpurin-8-yl)benzonitrile (CID 134951945) is 2-(6-methoxy-9-methylpurin-8-yl)benzonitrile.
What is the SMILES notation for 2-(6-methoxy-9-methylpurin-8-yl)benzonitrile?
The canonical SMILES for 2-(6-methoxy-9-methylpurin-8-yl)benzonitrile is COc1ncnc2c1nc(-c1ccccc1C#N)n2C.
What is the InChIKey of 2-(6-methoxy-9-methylpurin-8-yl)benzonitrile?
The InChIKey is HMQPSMVOCBMCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O/c1-19-12(10-6-4-3-5-9(10)7-15)18-11-13(19)16-8-17-14(11)20-2/h3-6,8H,1-2H3.
What are the key properties of 2-(6-methoxy-9-methylpurin-8-yl)benzonitrile?
2-(6-methoxy-9-methylpurin-8-yl)benzonitrile has a molecular weight of 265.28 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxy-9-methylpurin-8-yl)benzonitrile is sourced from PubChem (CID 134951945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).