2-(7H-purin-1-ium-8-yl)propanenitrile

C8H8N5+ — CID 123220755

IUPAC2-(7H-purin-1-ium-8-yl)propanenitrile
SMILESCC(C#N)c1nc2nc[nH+]cc2[nH]1
InChIInChI=1S/C8H7N5/c1-5(2-9)7-12-6-3-10-4-11-8(6)13-7/h3-5H,1H3,(H,10,11,12,13)/p+1
InChIKeyYBKJWNZDZLYMAQ-UHFFFAOYSA-O
MW174.19 g/mol
LogP0.40
Rot. Bonds1

About 2-(7H-purin-1-ium-8-yl)propanenitrile

2-(7H-purin-1-ium-8-yl)propanenitrile (PubChem CID 123220755) has the molecular formula C8H8N5+ and a molecular weight of 174.19 g/mol. Its IUPAC name is 2-(7H-purin-1-ium-8-yl)propanenitrile.

Molecular Properties

Compound Name2-(7H-purin-1-ium-8-yl)propanenitrile
PubChem CID123220755
Molecular FormulaC8H8N5+
Molecular Weight174.19 g/mol
Exact Mass174.08
IUPAC Name2-(7H-purin-1-ium-8-yl)propanenitrile
SMILESCC(C#N)c1nc2nc[nH+]cc2[nH]1
InChIInChI=1S/C8H7N5/c1-5(2-9)7-12-6-3-10-4-11-8(6)13-7/h3-5H,1H3,(H,10,11,12,13)/p+1
InChIKeyYBKJWNZDZLYMAQ-UHFFFAOYSA-O
XLogP0.40
TPSA79.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.19
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methyl-1H-benzimidazol-2-yl)propanenitrile
CID 83857763
4-(7H-purin-1-ium-8-yl)-1,2,5-oxadiazol-3-amine
CID 136593743
2-(2-undecyl-1H-imidazol-5-yl)propanenitrile
CID 161351780
2-pentan-2-yl-1H-imidazo[4,5-b]pyridin-5-amine
CID 79821838
(2R,5R)-5-(2-fluorophenyl)-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxohexanenitrile
CID 95633088
2-cyano-2-(1H-imidazo[4,5-b]pyridin-2-yl)-N-(4-methylphenyl)ethanethioamide
CID 132948157
N-[1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl]propan-1-amine
CID 63024140
8-(1-phenylethyl)-7H-purine
CID 114028835
3-(1H-imidazo[4,5-b]pyridin-2-yl)butan-2-one
CID 83857685
2-(2-heptyl-5-methyl-1H-imidazol-4-yl)propanenitrile
CID 139791034
2-(2-decyl-5-ethyl-1H-imidazol-4-yl)propanenitrile
CID 139791027
2-pentan-2-yl-1H-imidazo[4,5-b]pyrazine
CID 68891452

Frequently Asked Questions

What is the IUPAC name of 2-(7H-purin-1-ium-8-yl)propanenitrile?
The IUPAC name of 2-(7H-purin-1-ium-8-yl)propanenitrile (CID 123220755) is 2-(7H-purin-1-ium-8-yl)propanenitrile.
What is the SMILES notation for 2-(7H-purin-1-ium-8-yl)propanenitrile?
The canonical SMILES for 2-(7H-purin-1-ium-8-yl)propanenitrile is CC(C#N)c1nc2nc[nH+]cc2[nH]1.
What is the InChIKey of 2-(7H-purin-1-ium-8-yl)propanenitrile?
The InChIKey is YBKJWNZDZLYMAQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H7N5/c1-5(2-9)7-12-6-3-10-4-11-8(6)13-7/h3-5H,1H3,(H,10,11,12,13)/p+1.
What are the key properties of 2-(7H-purin-1-ium-8-yl)propanenitrile?
2-(7H-purin-1-ium-8-yl)propanenitrile has a molecular weight of 174.19 g/mol, XLogP of 0.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7H-purin-1-ium-8-yl)propanenitrile is sourced from PubChem (CID 123220755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).