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

C11H15BrN2O3 — CID 76966346

IUPAC5-(2-bromoprop-2-enyl)-5-[(2S)-butan-2-yl]-1,3-diazinane-2,4,6-trione
SMILESC=C(Br)CC1([C@@H](C)CC)C(=O)NC(=O)NC1=O
InChIInChI=1S/C11H15BrN2O3/c1-4-6(2)11(5-7(3)12)8(15)13-10(17)14-9(11)16/h6H,3-5H2,1-2H3,(H2,13,14,15,16,17)/t6-/m0/s1
InChIKeyFWZMBTIUIQUJFF-LURJTMIESA-N
MW303.16 g/mol
LogP1.68
Rot. Bonds4

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

5-(2-bromoprop-2-enyl)-5-[(2S)-butan-2-yl]-1,3-diazinane-2,4,6-trione (PubChem CID 76966346) has the molecular formula C11H15BrN2O3 and a molecular weight of 303.16 g/mol. Its IUPAC name is 5-(2-bromoprop-2-enyl)-5-[(2S)-butan-2-yl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(2-bromoprop-2-enyl)-5-[(2S)-butan-2-yl]-1,3-diazinane-2,4,6-trione
PubChem CID76966346
Molecular FormulaC11H15BrN2O3
Molecular Weight303.16 g/mol
Exact Mass302.03
IUPAC Name5-(2-bromoprop-2-enyl)-5-[(2S)-butan-2-yl]-1,3-diazinane-2,4,6-trione
SMILESC=C(Br)CC1([C@@H](C)CC)C(=O)NC(=O)NC1=O
InChIInChI=1S/C11H15BrN2O3/c1-4-6(2)11(5-7(3)12)8(15)13-10(17)14-9(11)16/h6H,3-5H2,1-2H3,(H2,13,14,15,16,17)/t6-/m0/s1
InChIKeyFWZMBTIUIQUJFF-LURJTMIESA-N
XLogP1.68
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 ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-bromoprop-2-enyl)-5-[(2S)-butan-2-yl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(2-bromoprop-2-enyl)-5-[(2S)-butan-2-yl]-1,3-diazinane-2,4,6-trione (CID 76966346) is 5-(2-bromoprop-2-enyl)-5-[(2S)-butan-2-yl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(2-bromoprop-2-enyl)-5-[(2S)-butan-2-yl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(2-bromoprop-2-enyl)-5-[(2S)-butan-2-yl]-1,3-diazinane-2,4,6-trione is C=C(Br)CC1([C@@H](C)CC)C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-(2-bromoprop-2-enyl)-5-[(2S)-butan-2-yl]-1,3-diazinane-2,4,6-trione?
The InChIKey is FWZMBTIUIQUJFF-LURJTMIESA-N. The full InChI is InChI=1S/C11H15BrN2O3/c1-4-6(2)11(5-7(3)12)8(15)13-10(17)14-9(11)16/h6H,3-5H2,1-2H3,(H2,13,14,15,16,17)/t6-/m0/s1.
What are the key properties of 5-(2-bromoprop-2-enyl)-5-[(2S)-butan-2-yl]-1,3-diazinane-2,4,6-trione?
5-(2-bromoprop-2-enyl)-5-[(2S)-butan-2-yl]-1,3-diazinane-2,4,6-trione has a molecular weight of 303.16 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromoprop-2-enyl)-5-[(2S)-butan-2-yl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 76966346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).