5-[(E)-3-bromoprop-1-enyl]-5-butan-2-yl-1,3-diazinane-2,4,6-trione

C11H15BrN2O3 — CID 24834072

IUPAC5-[(E)-3-bromoprop-1-enyl]-5-butan-2-yl-1,3-diazinane-2,4,6-trione
SMILESCCC(C)C1(/C=C/CBr)C(=O)NC(=O)NC1=O
InChIInChI=1S/C11H15BrN2O3/c1-3-7(2)11(5-4-6-12)8(15)13-10(17)14-9(11)16/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16,17)/b5-4+
InChIKeyHUIGAJQPTNDIPC-SNAWJCMRSA-N
MW303.16 g/mol
LogP1.34
Rot. Bonds4

About 5-[(E)-3-bromoprop-1-enyl]-5-butan-2-yl-1,3-diazinane-2,4,6-trione

5-[(E)-3-bromoprop-1-enyl]-5-butan-2-yl-1,3-diazinane-2,4,6-trione (PubChem CID 24834072) has the molecular formula C11H15BrN2O3 and a molecular weight of 303.16 g/mol. Its IUPAC name is 5-[(E)-3-bromoprop-1-enyl]-5-butan-2-yl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(E)-3-bromoprop-1-enyl]-5-butan-2-yl-1,3-diazinane-2,4,6-trione
PubChem CID24834072
Molecular FormulaC11H15BrN2O3
Molecular Weight303.16 g/mol
Exact Mass302.03
IUPAC Name5-[(E)-3-bromoprop-1-enyl]-5-butan-2-yl-1,3-diazinane-2,4,6-trione
SMILESCCC(C)C1(/C=C/CBr)C(=O)NC(=O)NC1=O
InChIInChI=1S/C11H15BrN2O3/c1-3-7(2)11(5-4-6-12)8(15)13-10(17)14-9(11)16/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16,17)/b5-4+
InChIKeyHUIGAJQPTNDIPC-SNAWJCMRSA-N
XLogP1.34
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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)-3-bromoprop-1-enyl]-5-butan-2-yl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(E)-3-bromoprop-1-enyl]-5-butan-2-yl-1,3-diazinane-2,4,6-trione (CID 24834072) is 5-[(E)-3-bromoprop-1-enyl]-5-butan-2-yl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(E)-3-bromoprop-1-enyl]-5-butan-2-yl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(E)-3-bromoprop-1-enyl]-5-butan-2-yl-1,3-diazinane-2,4,6-trione is CCC(C)C1(/C=C/CBr)C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-[(E)-3-bromoprop-1-enyl]-5-butan-2-yl-1,3-diazinane-2,4,6-trione?
The InChIKey is HUIGAJQPTNDIPC-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H15BrN2O3/c1-3-7(2)11(5-4-6-12)8(15)13-10(17)14-9(11)16/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16,17)/b5-4+.
What are the key properties of 5-[(E)-3-bromoprop-1-enyl]-5-butan-2-yl-1,3-diazinane-2,4,6-trione?
5-[(E)-3-bromoprop-1-enyl]-5-butan-2-yl-1,3-diazinane-2,4,6-trione has a molecular weight of 303.16 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-bromoprop-1-enyl]-5-butan-2-yl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 24834072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).