1-ethyl-3-prop-2-enyl-7,9-dihydropurine-2,6,8-trione

C10H12N4O3 — CID 3584500

IUPAC1-ethyl-3-prop-2-enyl-7,9-dihydropurine-2,6,8-trione
SMILESC=CCn1c(=O)n(CC)c(=O)c2[nH]c(=O)[nH]c21
InChIInChI=1S/C10H12N4O3/c1-3-5-14-7-6(11-9(16)12-7)8(15)13(4-2)10(14)17/h3H,1,4-5H2,2H3,(H2,11,12,16)
InChIKeyVKDAOHOHPAEINP-UHFFFAOYSA-N
MW236.23 g/mol
LogP-0.61
Rot. Bonds3

About 1-ethyl-3-prop-2-enyl-7,9-dihydropurine-2,6,8-trione

1-ethyl-3-prop-2-enyl-7,9-dihydropurine-2,6,8-trione (PubChem CID 3584500) has the molecular formula C10H12N4O3 and a molecular weight of 236.23 g/mol. Its IUPAC name is 1-ethyl-3-prop-2-enyl-7,9-dihydropurine-2,6,8-trione.

Molecular Properties

Compound Name1-ethyl-3-prop-2-enyl-7,9-dihydropurine-2,6,8-trione
PubChem CID3584500
Molecular FormulaC10H12N4O3
Molecular Weight236.23 g/mol
Exact Mass236.09
IUPAC Name1-ethyl-3-prop-2-enyl-7,9-dihydropurine-2,6,8-trione
SMILESC=CCn1c(=O)n(CC)c(=O)c2[nH]c(=O)[nH]c21
InChIInChI=1S/C10H12N4O3/c1-3-5-14-7-6(11-9(16)12-7)8(15)13(4-2)10(14)17/h3H,1,4-5H2,2H3,(H2,11,12,16)
InChIKeyVKDAOHOHPAEINP-UHFFFAOYSA-N
XLogP-0.61
TPSA92.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
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-ethyl-3-prop-2-enyl-7,9-dihydropurine-2,6,8-trione?
The IUPAC name of 1-ethyl-3-prop-2-enyl-7,9-dihydropurine-2,6,8-trione (CID 3584500) is 1-ethyl-3-prop-2-enyl-7,9-dihydropurine-2,6,8-trione.
What is the SMILES notation for 1-ethyl-3-prop-2-enyl-7,9-dihydropurine-2,6,8-trione?
The canonical SMILES for 1-ethyl-3-prop-2-enyl-7,9-dihydropurine-2,6,8-trione is C=CCn1c(=O)n(CC)c(=O)c2[nH]c(=O)[nH]c21.
What is the InChIKey of 1-ethyl-3-prop-2-enyl-7,9-dihydropurine-2,6,8-trione?
The InChIKey is VKDAOHOHPAEINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O3/c1-3-5-14-7-6(11-9(16)12-7)8(15)13(4-2)10(14)17/h3H,1,4-5H2,2H3,(H2,11,12,16).
What are the key properties of 1-ethyl-3-prop-2-enyl-7,9-dihydropurine-2,6,8-trione?
1-ethyl-3-prop-2-enyl-7,9-dihydropurine-2,6,8-trione has a molecular weight of 236.23 g/mol, XLogP of -0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-prop-2-enyl-7,9-dihydropurine-2,6,8-trione is sourced from PubChem (CID 3584500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).