1-methyl-5,5-bis(prop-2-enyl)-1,3-diazinane-2,4,6-trione

C11H14N2O3 — CID 13074

IUPAC1-methyl-5,5-bis(prop-2-enyl)-1,3-diazinane-2,4,6-trione
SMILESC=CCC1(CC=C)C(=O)NC(=O)N(C)C1=O
InChIInChI=1S/C11H14N2O3/c1-4-6-11(7-5-2)8(14)12-10(16)13(3)9(11)15/h4-5H,1-2,6-7H2,3H3,(H,12,14,16)
InChIKeyFXHBIVKHYQDNOX-UHFFFAOYSA-N
MW222.24 g/mol
LogP0.83
Rot. Bonds4

About 1-methyl-5,5-bis(prop-2-enyl)-1,3-diazinane-2,4,6-trione

1-methyl-5,5-bis(prop-2-enyl)-1,3-diazinane-2,4,6-trione (PubChem CID 13074) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 1-methyl-5,5-bis(prop-2-enyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-methyl-5,5-bis(prop-2-enyl)-1,3-diazinane-2,4,6-trione
PubChem CID13074
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name1-methyl-5,5-bis(prop-2-enyl)-1,3-diazinane-2,4,6-trione
SMILESC=CCC1(CC=C)C(=O)NC(=O)N(C)C1=O
InChIInChI=1S/C11H14N2O3/c1-4-6-11(7-5-2)8(14)12-10(16)13(3)9(11)15/h4-5H,1-2,6-7H2,3H3,(H,12,14,16)
InChIKeyFXHBIVKHYQDNOX-UHFFFAOYSA-N
XLogP0.83
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5,5-bis(prop-2-enyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-methyl-5,5-bis(prop-2-enyl)-1,3-diazinane-2,4,6-trione (CID 13074) is 1-methyl-5,5-bis(prop-2-enyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-methyl-5,5-bis(prop-2-enyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-methyl-5,5-bis(prop-2-enyl)-1,3-diazinane-2,4,6-trione is C=CCC1(CC=C)C(=O)NC(=O)N(C)C1=O.
What is the InChIKey of 1-methyl-5,5-bis(prop-2-enyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is FXHBIVKHYQDNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-4-6-11(7-5-2)8(14)12-10(16)13(3)9(11)15/h4-5H,1-2,6-7H2,3H3,(H,12,14,16).
What are the key properties of 1-methyl-5,5-bis(prop-2-enyl)-1,3-diazinane-2,4,6-trione?
1-methyl-5,5-bis(prop-2-enyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 222.24 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5,5-bis(prop-2-enyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 13074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).