2-benzylimino-5-prop-2-enyl-1,3-diazinane-4,6-dione

C14H15N3O2 — CID 135416868

IUPAC2-benzylimino-5-prop-2-enyl-1,3-diazinane-4,6-dione
SMILESC=CCC1C(=O)NC(=NCc2ccccc2)NC1=O
InChIInChI=1S/C14H15N3O2/c1-2-6-11-12(18)16-14(17-13(11)19)15-9-10-7-4-3-5-8-10/h2-5,7-8,11H,1,6,9H2,(H2,15,16,17,18,19)
InChIKeyQQKQHLFZGJBZSW-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.98
Rot. Bonds4

About 2-benzylimino-5-prop-2-enyl-1,3-diazinane-4,6-dione

2-benzylimino-5-prop-2-enyl-1,3-diazinane-4,6-dione (PubChem CID 135416868) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 2-benzylimino-5-prop-2-enyl-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name2-benzylimino-5-prop-2-enyl-1,3-diazinane-4,6-dione
PubChem CID135416868
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name2-benzylimino-5-prop-2-enyl-1,3-diazinane-4,6-dione
SMILESC=CCC1C(=O)NC(=NCc2ccccc2)NC1=O
InChIInChI=1S/C14H15N3O2/c1-2-6-11-12(18)16-14(17-13(11)19)15-9-10-7-4-3-5-8-10/h2-5,7-8,11H,1,6,9H2,(H2,15,16,17,18,19)
InChIKeyQQKQHLFZGJBZSW-UHFFFAOYSA-N
XLogP0.98
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

Analyze 2-benzylimino-5-prop-2-enyl-1,3-diazinane-4,6-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-benzylimino-5-prop-2-enyl-1,3-diazinane-4,6-dione?
The IUPAC name of 2-benzylimino-5-prop-2-enyl-1,3-diazinane-4,6-dione (CID 135416868) is 2-benzylimino-5-prop-2-enyl-1,3-diazinane-4,6-dione.
What is the SMILES notation for 2-benzylimino-5-prop-2-enyl-1,3-diazinane-4,6-dione?
The canonical SMILES for 2-benzylimino-5-prop-2-enyl-1,3-diazinane-4,6-dione is C=CCC1C(=O)NC(=NCc2ccccc2)NC1=O.
What is the InChIKey of 2-benzylimino-5-prop-2-enyl-1,3-diazinane-4,6-dione?
The InChIKey is QQKQHLFZGJBZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-2-6-11-12(18)16-14(17-13(11)19)15-9-10-7-4-3-5-8-10/h2-5,7-8,11H,1,6,9H2,(H2,15,16,17,18,19).
What are the key properties of 2-benzylimino-5-prop-2-enyl-1,3-diazinane-4,6-dione?
2-benzylimino-5-prop-2-enyl-1,3-diazinane-4,6-dione has a molecular weight of 257.29 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylimino-5-prop-2-enyl-1,3-diazinane-4,6-dione is sourced from PubChem (CID 135416868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).