2-(furan-2-ylmethylimino)-5-prop-2-enyl-1,3-diazinane-4,6-dione

C12H13N3O3 — CID 135416865

IUPAC2-(furan-2-ylmethylimino)-5-prop-2-enyl-1,3-diazinane-4,6-dione
SMILESC=CCC1C(=O)NC(=NCc2ccco2)NC1=O
InChIInChI=1S/C12H13N3O3/c1-2-4-9-10(16)14-12(15-11(9)17)13-7-8-5-3-6-18-8/h2-3,5-6,9H,1,4,7H2,(H2,13,14,15,16,17)
InChIKeyRBZDXORGSMEFGZ-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.57
Rot. Bonds4

About 2-(furan-2-ylmethylimino)-5-prop-2-enyl-1,3-diazinane-4,6-dione

2-(furan-2-ylmethylimino)-5-prop-2-enyl-1,3-diazinane-4,6-dione (PubChem CID 135416865) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-(furan-2-ylmethylimino)-5-prop-2-enyl-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name2-(furan-2-ylmethylimino)-5-prop-2-enyl-1,3-diazinane-4,6-dione
PubChem CID135416865
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name2-(furan-2-ylmethylimino)-5-prop-2-enyl-1,3-diazinane-4,6-dione
SMILESC=CCC1C(=O)NC(=NCc2ccco2)NC1=O
InChIInChI=1S/C12H13N3O3/c1-2-4-9-10(16)14-12(15-11(9)17)13-7-8-5-3-6-18-8/h2-3,5-6,9H,1,4,7H2,(H2,13,14,15,16,17)
InChIKeyRBZDXORGSMEFGZ-UHFFFAOYSA-N
XLogP0.57
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-ylmethylimino)-5-prop-2-enyl-1,3-diazinane-4,6-dione?
The IUPAC name of 2-(furan-2-ylmethylimino)-5-prop-2-enyl-1,3-diazinane-4,6-dione (CID 135416865) is 2-(furan-2-ylmethylimino)-5-prop-2-enyl-1,3-diazinane-4,6-dione.
What is the SMILES notation for 2-(furan-2-ylmethylimino)-5-prop-2-enyl-1,3-diazinane-4,6-dione?
The canonical SMILES for 2-(furan-2-ylmethylimino)-5-prop-2-enyl-1,3-diazinane-4,6-dione is C=CCC1C(=O)NC(=NCc2ccco2)NC1=O.
What is the InChIKey of 2-(furan-2-ylmethylimino)-5-prop-2-enyl-1,3-diazinane-4,6-dione?
The InChIKey is RBZDXORGSMEFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-2-4-9-10(16)14-12(15-11(9)17)13-7-8-5-3-6-18-8/h2-3,5-6,9H,1,4,7H2,(H2,13,14,15,16,17).
What are the key properties of 2-(furan-2-ylmethylimino)-5-prop-2-enyl-1,3-diazinane-4,6-dione?
2-(furan-2-ylmethylimino)-5-prop-2-enyl-1,3-diazinane-4,6-dione has a molecular weight of 247.25 g/mol, XLogP of 0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-ylmethylimino)-5-prop-2-enyl-1,3-diazinane-4,6-dione is sourced from PubChem (CID 135416865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).