4-(2-chloro-8-oxo-7H-purin-9-yl)cyclohexane-1-carbonitrile

C12H12ClN5O — CID 156572672

IUPAC4-(2-chloro-8-oxo-7H-purin-9-yl)cyclohexane-1-carbonitrile
SMILESN#CC1CCC(n2c(=O)[nH]c3cnc(Cl)nc32)CC1
InChIInChI=1S/C12H12ClN5O/c13-11-15-6-9-10(17-11)18(12(19)16-9)8-3-1-7(5-14)2-4-8/h6-8H,1-4H2,(H,16,19)
InChIKeyCGJYNOUCJYRUOU-UHFFFAOYSA-N
MW277.71 g/mol
LogP2.03
Rot. Bonds1

About 4-(2-chloro-8-oxo-7H-purin-9-yl)cyclohexane-1-carbonitrile

4-(2-chloro-8-oxo-7H-purin-9-yl)cyclohexane-1-carbonitrile (PubChem CID 156572672) has the molecular formula C12H12ClN5O and a molecular weight of 277.71 g/mol. Its IUPAC name is 4-(2-chloro-8-oxo-7H-purin-9-yl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-(2-chloro-8-oxo-7H-purin-9-yl)cyclohexane-1-carbonitrile
PubChem CID156572672
Molecular FormulaC12H12ClN5O
Molecular Weight277.71 g/mol
Exact Mass277.07
IUPAC Name4-(2-chloro-8-oxo-7H-purin-9-yl)cyclohexane-1-carbonitrile
SMILESN#CC1CCC(n2c(=O)[nH]c3cnc(Cl)nc32)CC1
InChIInChI=1S/C12H12ClN5O/c13-11-15-6-9-10(17-11)18(12(19)16-9)8-3-1-7(5-14)2-4-8/h6-8H,1-4H2,(H,16,19)
InChIKeyCGJYNOUCJYRUOU-UHFFFAOYSA-N
XLogP2.03
TPSA87.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-8-oxo-7H-purin-9-yl)cyclohexane-1-carbonitrile?
The IUPAC name of 4-(2-chloro-8-oxo-7H-purin-9-yl)cyclohexane-1-carbonitrile (CID 156572672) is 4-(2-chloro-8-oxo-7H-purin-9-yl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-(2-chloro-8-oxo-7H-purin-9-yl)cyclohexane-1-carbonitrile?
The canonical SMILES for 4-(2-chloro-8-oxo-7H-purin-9-yl)cyclohexane-1-carbonitrile is N#CC1CCC(n2c(=O)[nH]c3cnc(Cl)nc32)CC1.
What is the InChIKey of 4-(2-chloro-8-oxo-7H-purin-9-yl)cyclohexane-1-carbonitrile?
The InChIKey is CGJYNOUCJYRUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5O/c13-11-15-6-9-10(17-11)18(12(19)16-9)8-3-1-7(5-14)2-4-8/h6-8H,1-4H2,(H,16,19).
What are the key properties of 4-(2-chloro-8-oxo-7H-purin-9-yl)cyclohexane-1-carbonitrile?
4-(2-chloro-8-oxo-7H-purin-9-yl)cyclohexane-1-carbonitrile has a molecular weight of 277.71 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-8-oxo-7H-purin-9-yl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 156572672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).