3-(2-oxo-6-prop-2-enoxy-3H-purin-9-yl)propanenitrile

C11H11N5O2 — CID 10657994

IUPAC3-(2-oxo-6-prop-2-enoxy-3H-purin-9-yl)propanenitrile
SMILESC=CCOc1nc(=O)[nH]c2c1ncn2CCC#N
InChIInChI=1S/C11H11N5O2/c1-2-6-18-10-8-9(14-11(17)15-10)16(7-13-8)5-3-4-12/h2,7H,1,3,5-6H2,(H,14,15,17)
InChIKeyGWEFWJVLILIJHP-UHFFFAOYSA-N
MW245.24 g/mol
LogP0.60
Rot. Bonds5

About 3-(2-oxo-6-prop-2-enoxy-3H-purin-9-yl)propanenitrile

3-(2-oxo-6-prop-2-enoxy-3H-purin-9-yl)propanenitrile (PubChem CID 10657994) has the molecular formula C11H11N5O2 and a molecular weight of 245.24 g/mol. Its IUPAC name is 3-(2-oxo-6-prop-2-enoxy-3H-purin-9-yl)propanenitrile.

Molecular Properties

Compound Name3-(2-oxo-6-prop-2-enoxy-3H-purin-9-yl)propanenitrile
PubChem CID10657994
Molecular FormulaC11H11N5O2
Molecular Weight245.24 g/mol
Exact Mass245.09
IUPAC Name3-(2-oxo-6-prop-2-enoxy-3H-purin-9-yl)propanenitrile
SMILESC=CCOc1nc(=O)[nH]c2c1ncn2CCC#N
InChIInChI=1S/C11H11N5O2/c1-2-6-18-10-8-9(14-11(17)15-10)16(7-13-8)5-3-4-12/h2,7H,1,3,5-6H2,(H,14,15,17)
InChIKeyGWEFWJVLILIJHP-UHFFFAOYSA-N
XLogP0.60
TPSA96.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-(2-oxo-6-prop-2-enoxy-3H-purin-9-yl)propanenitrile with MolForge

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

Launch Full Analysis

Related Compounds

6-Ethoxy-3,7-dimethyl-3,7-dihydro-2H-purin-2-one
CID 13721715
6-methoxy-3,7-dimethyl-3,7-dihydro-2H-purin-2-one
CID 13721714
6-Ethoxy-2-methyl-9-propan-2-yl-2,3-dihydropurine
CID 90299883
6-Ethoxy-9-methyl-2,3-dihydropurin-2-amine
CID 90300226
2-(methoxymethyl)-6H-imidazo[1,2-c]pyrimidin-5-one
CID 136598823
9-(4-diethylphosphorylbutyl)-6-methoxy-3H-purin-2-one
CID 142433199
6-butoxy-3,7-dimethyl-3,7-dihydro-2H-purin-2-one
CID 13721716
6-methoxy-7-methyl-3H-purin-2-one
CID 131861677

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-6-prop-2-enoxy-3H-purin-9-yl)propanenitrile?
The IUPAC name of 3-(2-oxo-6-prop-2-enoxy-3H-purin-9-yl)propanenitrile (CID 10657994) is 3-(2-oxo-6-prop-2-enoxy-3H-purin-9-yl)propanenitrile.
What is the SMILES notation for 3-(2-oxo-6-prop-2-enoxy-3H-purin-9-yl)propanenitrile?
The canonical SMILES for 3-(2-oxo-6-prop-2-enoxy-3H-purin-9-yl)propanenitrile is C=CCOc1nc(=O)[nH]c2c1ncn2CCC#N.
What is the InChIKey of 3-(2-oxo-6-prop-2-enoxy-3H-purin-9-yl)propanenitrile?
The InChIKey is GWEFWJVLILIJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O2/c1-2-6-18-10-8-9(14-11(17)15-10)16(7-13-8)5-3-4-12/h2,7H,1,3,5-6H2,(H,14,15,17).
What are the key properties of 3-(2-oxo-6-prop-2-enoxy-3H-purin-9-yl)propanenitrile?
3-(2-oxo-6-prop-2-enoxy-3H-purin-9-yl)propanenitrile has a molecular weight of 245.24 g/mol, XLogP of 0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-6-prop-2-enoxy-3H-purin-9-yl)propanenitrile is sourced from PubChem (CID 10657994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).