3-[(6-chloropurin-9-yl)methyl]benzonitrile

C13H8ClN5 — CID 14022462

IUPAC3-[(6-chloropurin-9-yl)methyl]benzonitrile
SMILESN#Cc1cccc(Cn2cnc3c(Cl)ncnc32)c1
InChIInChI=1S/C13H8ClN5/c14-12-11-13(17-7-16-12)19(8-18-11)6-10-3-1-2-9(4-10)5-15/h1-4,7-8H,6H2
InChIKeyBDAOITJJDOATSF-UHFFFAOYSA-N
MW269.70 g/mol
LogP2.40
Rot. Bonds2

About 3-[(6-chloropurin-9-yl)methyl]benzonitrile

3-[(6-chloropurin-9-yl)methyl]benzonitrile (PubChem CID 14022462) has the molecular formula C13H8ClN5 and a molecular weight of 269.70 g/mol. Its IUPAC name is 3-[(6-chloropurin-9-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(6-chloropurin-9-yl)methyl]benzonitrile
PubChem CID14022462
Molecular FormulaC13H8ClN5
Molecular Weight269.70 g/mol
Exact Mass269.05
IUPAC Name3-[(6-chloropurin-9-yl)methyl]benzonitrile
SMILESN#Cc1cccc(Cn2cnc3c(Cl)ncnc32)c1
InChIInChI=1S/C13H8ClN5/c14-12-11-13(17-7-16-12)19(8-18-11)6-10-3-1-2-9(4-10)5-15/h1-4,7-8H,6H2
InChIKeyBDAOITJJDOATSF-UHFFFAOYSA-N
XLogP2.40
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.70
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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3-[[2-amino-6-(furan-2-yl)purin-9-yl]methyl]benzonitrile
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3-[(6-chloro-4-oxoquinazolin-3-yl)methyl]benzonitrile
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4-[(6-chloropurin-9-yl)methyl]-N-hydroxybenzamide
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CID 5270740
3-[[2-(trichloromethyl)imidazol-1-yl]methyl]benzonitrile
CID 82561634
9-benzyl-6-[(E)-2-(9-benzylpurin-6-yl)ethenyl]purine
CID 12067796
3-[[2-(aminomethyl)imidazol-1-yl]methyl]benzonitrile
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3-[[2-(2-chloro-6-fluorophenyl)imidazol-1-yl]methyl]benzonitrile
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3-[(7-bromo-4-oxoquinazolin-3-yl)methyl]benzonitrile
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3-[[(6-chloro-5-methylpyrimidin-4-yl)-methylamino]methyl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloropurin-9-yl)methyl]benzonitrile?
The IUPAC name of 3-[(6-chloropurin-9-yl)methyl]benzonitrile (CID 14022462) is 3-[(6-chloropurin-9-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(6-chloropurin-9-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(6-chloropurin-9-yl)methyl]benzonitrile is N#Cc1cccc(Cn2cnc3c(Cl)ncnc32)c1.
What is the InChIKey of 3-[(6-chloropurin-9-yl)methyl]benzonitrile?
The InChIKey is BDAOITJJDOATSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN5/c14-12-11-13(17-7-16-12)19(8-18-11)6-10-3-1-2-9(4-10)5-15/h1-4,7-8H,6H2.
What are the key properties of 3-[(6-chloropurin-9-yl)methyl]benzonitrile?
3-[(6-chloropurin-9-yl)methyl]benzonitrile has a molecular weight of 269.70 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloropurin-9-yl)methyl]benzonitrile is sourced from PubChem (CID 14022462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).