7H-purine-2-carbonitrile;hydrochloride

C6H4ClN5 — CID 162321507

IUPAC7H-purine-2-carbonitrile;hydrochloride
SMILESCl.N#Cc1ncc2[nH]cnc2n1
InChIInChI=1S/C6H3N5.ClH/c7-1-5-8-2-4-6(11-5)10-3-9-4;/h2-3H,(H,8,9,10,11);1H
InChIKeyPCPYYYFHONKUAO-UHFFFAOYSA-N
MW181.59 g/mol
LogP0.65
Rot. Bonds

About 7H-purine-2-carbonitrile;hydrochloride

7H-purine-2-carbonitrile;hydrochloride (PubChem CID 162321507) has the molecular formula C6H4ClN5 and a molecular weight of 181.59 g/mol. Its IUPAC name is 7H-purine-2-carbonitrile;hydrochloride.

Molecular Properties

Compound Name7H-purine-2-carbonitrile;hydrochloride
PubChem CID162321507
Molecular FormulaC6H4ClN5
Molecular Weight181.59 g/mol
Exact Mass181.02
IUPAC Name7H-purine-2-carbonitrile;hydrochloride
SMILESCl.N#Cc1ncc2[nH]cnc2n1
InChIInChI=1S/C6H3N5.ClH/c7-1-5-8-2-4-6(11-5)10-3-9-4;/h2-3H,(H,8,9,10,11);1H
InChIKeyPCPYYYFHONKUAO-UHFFFAOYSA-N
XLogP0.65
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.59
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-7H-purine;hydrobromide
CID 172776309
7H-purine-2-carboxylic acid;hydrochloride
CID 162322232
2-ethylselanyl-7H-purine
CID 87266635
2-propyl-7H-purine;hydrochloride
CID 18353371
7H-purine thiocyanate
CID 19026223
7H-purine;trihydrochloride
CID 141012213
7H-purine-2-sulfonamide
CID 3276405
dihydroxy(oxo)phosphanium;2-ethenyl-7H-purine
CID 67035770
N,N-diethyl-7H-purin-2-amine
CID 22916630
2-(trifluoromethoxy)-7H-purine
CID 86115012
N-(3-methylbut-1-ynyl)-7H-purin-2-amine
CID 126664212
2-(2,2-dimethylpropoxy)-7H-purine
CID 68938399

Frequently Asked Questions

What is the IUPAC name of 7H-purine-2-carbonitrile;hydrochloride?
The IUPAC name of 7H-purine-2-carbonitrile;hydrochloride (CID 162321507) is 7H-purine-2-carbonitrile;hydrochloride.
What is the SMILES notation for 7H-purine-2-carbonitrile;hydrochloride?
The canonical SMILES for 7H-purine-2-carbonitrile;hydrochloride is Cl.N#Cc1ncc2[nH]cnc2n1.
What is the InChIKey of 7H-purine-2-carbonitrile;hydrochloride?
The InChIKey is PCPYYYFHONKUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N5.ClH/c7-1-5-8-2-4-6(11-5)10-3-9-4;/h2-3H,(H,8,9,10,11);1H.
What are the key properties of 7H-purine-2-carbonitrile;hydrochloride?
7H-purine-2-carbonitrile;hydrochloride has a molecular weight of 181.59 g/mol, XLogP of 0.65, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7H-purine-2-carbonitrile;hydrochloride is sourced from PubChem (CID 162321507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).