2-[4-(2-chloro-8-oxo-7H-purin-9-yl)cyclohexyl]acetonitrile

C13H14ClN5O — CID 89239707

IUPAC2-[4-(2-chloro-8-oxo-7H-purin-9-yl)cyclohexyl]acetonitrile
SMILESN#CCC1CCC(n2c(=O)[nH]c3cnc(Cl)nc32)CC1
InChIInChI=1S/C13H14ClN5O/c14-12-16-7-10-11(18-12)19(13(20)17-10)9-3-1-8(2-4-9)5-6-15/h7-9H,1-5H2,(H,17,20)
InChIKeyFWZSXTRMLCAFEX-UHFFFAOYSA-N
MW291.74 g/mol
LogP2.42
Rot. Bonds2

About 2-[4-(2-chloro-8-oxo-7H-purin-9-yl)cyclohexyl]acetonitrile

2-[4-(2-chloro-8-oxo-7H-purin-9-yl)cyclohexyl]acetonitrile (PubChem CID 89239707) has the molecular formula C13H14ClN5O and a molecular weight of 291.74 g/mol. Its IUPAC name is 2-[4-(2-chloro-8-oxo-7H-purin-9-yl)cyclohexyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(2-chloro-8-oxo-7H-purin-9-yl)cyclohexyl]acetonitrile
PubChem CID89239707
Molecular FormulaC13H14ClN5O
Molecular Weight291.74 g/mol
Exact Mass291.09
IUPAC Name2-[4-(2-chloro-8-oxo-7H-purin-9-yl)cyclohexyl]acetonitrile
SMILESN#CCC1CCC(n2c(=O)[nH]c3cnc(Cl)nc32)CC1
InChIInChI=1S/C13H14ClN5O/c14-12-16-7-10-11(18-12)19(13(20)17-10)9-3-1-8(2-4-9)5-6-15/h7-9H,1-5H2,(H,17,20)
InChIKeyFWZSXTRMLCAFEX-UHFFFAOYSA-N
XLogP2.42
TPSA87.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-(2-chloro-8-oxo-7H-purin-9-yl)cyclohexyl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chloro-8-oxo-7H-purin-9-yl)cyclohexyl]acetonitrile?
The IUPAC name of 2-[4-(2-chloro-8-oxo-7H-purin-9-yl)cyclohexyl]acetonitrile (CID 89239707) is 2-[4-(2-chloro-8-oxo-7H-purin-9-yl)cyclohexyl]acetonitrile.
What is the SMILES notation for 2-[4-(2-chloro-8-oxo-7H-purin-9-yl)cyclohexyl]acetonitrile?
The canonical SMILES for 2-[4-(2-chloro-8-oxo-7H-purin-9-yl)cyclohexyl]acetonitrile is N#CCC1CCC(n2c(=O)[nH]c3cnc(Cl)nc32)CC1.
What is the InChIKey of 2-[4-(2-chloro-8-oxo-7H-purin-9-yl)cyclohexyl]acetonitrile?
The InChIKey is FWZSXTRMLCAFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5O/c14-12-16-7-10-11(18-12)19(13(20)17-10)9-3-1-8(2-4-9)5-6-15/h7-9H,1-5H2,(H,17,20).
What are the key properties of 2-[4-(2-chloro-8-oxo-7H-purin-9-yl)cyclohexyl]acetonitrile?
2-[4-(2-chloro-8-oxo-7H-purin-9-yl)cyclohexyl]acetonitrile has a molecular weight of 291.74 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chloro-8-oxo-7H-purin-9-yl)cyclohexyl]acetonitrile is sourced from PubChem (CID 89239707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).