1,3-bis(prop-2-enyl)-7H-purine-2,6-dione

C11H12N4O2 — CID 22995178

IUPAC1,3-bis(prop-2-enyl)-7H-purine-2,6-dione
SMILESC=CCn1c(=O)c2[nH]cnc2n(CC=C)c1=O
InChIInChI=1S/C11H12N4O2/c1-3-5-14-9-8(12-7-13-9)10(16)15(6-4-2)11(14)17/h3-4,7H,1-2,5-6H2,(H,12,13)
InChIKeyNUZFZZOVBJUJQN-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.26
Rot. Bonds4

About 1,3-bis(prop-2-enyl)-7H-purine-2,6-dione

1,3-bis(prop-2-enyl)-7H-purine-2,6-dione (PubChem CID 22995178) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is 1,3-bis(prop-2-enyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-bis(prop-2-enyl)-7H-purine-2,6-dione
PubChem CID22995178
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name1,3-bis(prop-2-enyl)-7H-purine-2,6-dione
SMILESC=CCn1c(=O)c2[nH]cnc2n(CC=C)c1=O
InChIInChI=1S/C11H12N4O2/c1-3-5-14-9-8(12-7-13-9)10(16)15(6-4-2)11(14)17/h3-4,7H,1-2,5-6H2,(H,12,13)
InChIKeyNUZFZZOVBJUJQN-UHFFFAOYSA-N
XLogP0.26
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(prop-2-enyl)-7H-purine-2,6-dione?
The IUPAC name of 1,3-bis(prop-2-enyl)-7H-purine-2,6-dione (CID 22995178) is 1,3-bis(prop-2-enyl)-7H-purine-2,6-dione.
What is the SMILES notation for 1,3-bis(prop-2-enyl)-7H-purine-2,6-dione?
The canonical SMILES for 1,3-bis(prop-2-enyl)-7H-purine-2,6-dione is C=CCn1c(=O)c2[nH]cnc2n(CC=C)c1=O.
What is the InChIKey of 1,3-bis(prop-2-enyl)-7H-purine-2,6-dione?
The InChIKey is NUZFZZOVBJUJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-3-5-14-9-8(12-7-13-9)10(16)15(6-4-2)11(14)17/h3-4,7H,1-2,5-6H2,(H,12,13).
What are the key properties of 1,3-bis(prop-2-enyl)-7H-purine-2,6-dione?
1,3-bis(prop-2-enyl)-7H-purine-2,6-dione has a molecular weight of 232.24 g/mol, XLogP of 0.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(prop-2-enyl)-7H-purine-2,6-dione is sourced from PubChem (CID 22995178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).