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

C13H19BrN2O3 — CID 91749165

IUPAC5-(2-bromoprop-2-enyl)-5-butan-2-yl-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESC=C(Br)CC1(C(C)CC)C(=O)N(C)C(=O)N(C)C1=O
InChIInChI=1S/C13H19BrN2O3/c1-6-8(2)13(7-9(3)14)10(17)15(4)12(19)16(5)11(13)18/h8H,3,6-7H2,1-2,4-5H3
InChIKeyGOCNAOAYIZROIY-UHFFFAOYSA-N
MW331.21 g/mol
LogP2.37
Rot. Bonds4

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

5-(2-bromoprop-2-enyl)-5-butan-2-yl-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 91749165) has the molecular formula C13H19BrN2O3 and a molecular weight of 331.21 g/mol. Its IUPAC name is 5-(2-bromoprop-2-enyl)-5-butan-2-yl-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(2-bromoprop-2-enyl)-5-butan-2-yl-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID91749165
Molecular FormulaC13H19BrN2O3
Molecular Weight331.21 g/mol
Exact Mass330.06
IUPAC Name5-(2-bromoprop-2-enyl)-5-butan-2-yl-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESC=C(Br)CC1(C(C)CC)C(=O)N(C)C(=O)N(C)C1=O
InChIInChI=1S/C13H19BrN2O3/c1-6-8(2)13(7-9(3)14)10(17)15(4)12(19)16(5)11(13)18/h8H,3,6-7H2,1-2,4-5H3
InChIKeyGOCNAOAYIZROIY-UHFFFAOYSA-N
XLogP2.37
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 52.37
H-Bond Donors ≤ 50
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-butan-2-yl-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(2-bromoprop-2-enyl)-5-butan-2-yl-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 91749165) is 5-(2-bromoprop-2-enyl)-5-butan-2-yl-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(2-bromoprop-2-enyl)-5-butan-2-yl-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(2-bromoprop-2-enyl)-5-butan-2-yl-1,3-dimethyl-1,3-diazinane-2,4,6-trione is C=C(Br)CC1(C(C)CC)C(=O)N(C)C(=O)N(C)C1=O.
What is the InChIKey of 5-(2-bromoprop-2-enyl)-5-butan-2-yl-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is GOCNAOAYIZROIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3/c1-6-8(2)13(7-9(3)14)10(17)15(4)12(19)16(5)11(13)18/h8H,3,6-7H2,1-2,4-5H3.
What are the key properties of 5-(2-bromoprop-2-enyl)-5-butan-2-yl-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-(2-bromoprop-2-enyl)-5-butan-2-yl-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 331.21 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromoprop-2-enyl)-5-butan-2-yl-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 91749165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).