5-[(E)-but-1-enyl]-1-methyl-5-propan-2-yl-1,3-diazinane-2,4,6-trione

C12H18N2O3 — CID 6434957

IUPAC5-[(E)-but-1-enyl]-1-methyl-5-propan-2-yl-1,3-diazinane-2,4,6-trione
SMILESCC/C=C/C1(C(C)C)C(=O)NC(=O)N(C)C1=O
InChIInChI=1S/C12H18N2O3/c1-5-6-7-12(8(2)3)9(15)13-11(17)14(4)10(12)16/h6-8H,5H2,1-4H3,(H,13,15,17)/b7-6+
InChIKeyJDXREMRJGDUSRX-VOTSOKGWSA-N
MW238.29 g/mol
LogP1.30
Rot. Bonds3

About 5-[(E)-but-1-enyl]-1-methyl-5-propan-2-yl-1,3-diazinane-2,4,6-trione

5-[(E)-but-1-enyl]-1-methyl-5-propan-2-yl-1,3-diazinane-2,4,6-trione (PubChem CID 6434957) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 5-[(E)-but-1-enyl]-1-methyl-5-propan-2-yl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(E)-but-1-enyl]-1-methyl-5-propan-2-yl-1,3-diazinane-2,4,6-trione
PubChem CID6434957
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name5-[(E)-but-1-enyl]-1-methyl-5-propan-2-yl-1,3-diazinane-2,4,6-trione
SMILESCC/C=C/C1(C(C)C)C(=O)NC(=O)N(C)C1=O
InChIInChI=1S/C12H18N2O3/c1-5-6-7-12(8(2)3)9(15)13-11(17)14(4)10(12)16/h6-8H,5H2,1-4H3,(H,13,15,17)/b7-6+
InChIKeyJDXREMRJGDUSRX-VOTSOKGWSA-N
XLogP1.30
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.30
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 5-[(E)-but-1-enyl]-1-methyl-5-propan-2-yl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(E)-but-1-enyl]-1-methyl-5-propan-2-yl-1,3-diazinane-2,4,6-trione (CID 6434957) is 5-[(E)-but-1-enyl]-1-methyl-5-propan-2-yl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(E)-but-1-enyl]-1-methyl-5-propan-2-yl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(E)-but-1-enyl]-1-methyl-5-propan-2-yl-1,3-diazinane-2,4,6-trione is CC/C=C/C1(C(C)C)C(=O)NC(=O)N(C)C1=O.
What is the InChIKey of 5-[(E)-but-1-enyl]-1-methyl-5-propan-2-yl-1,3-diazinane-2,4,6-trione?
The InChIKey is JDXREMRJGDUSRX-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-5-6-7-12(8(2)3)9(15)13-11(17)14(4)10(12)16/h6-8H,5H2,1-4H3,(H,13,15,17)/b7-6+.
What are the key properties of 5-[(E)-but-1-enyl]-1-methyl-5-propan-2-yl-1,3-diazinane-2,4,6-trione?
5-[(E)-but-1-enyl]-1-methyl-5-propan-2-yl-1,3-diazinane-2,4,6-trione has a molecular weight of 238.29 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-but-1-enyl]-1-methyl-5-propan-2-yl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 6434957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).