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

C10H13BrN2O3 — CID 11020

💊View drug profile → propallylonal
IUPAC5-(2-bromoprop-2-enyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione
SMILESC=C(Br)CC1(C(C)C)C(=O)NC(=O)NC1=O
InChIInChI=1S/C10H13BrN2O3/c1-5(2)10(4-6(3)11)7(14)12-9(16)13-8(10)15/h5H,3-4H2,1-2H3,(H2,12,13,14,15,16)
InChIKeyKTGWBBOJAGDSHN-UHFFFAOYSA-N
MW289.13 g/mol
LogP1.29
Rot. Bonds3

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

5-(2-bromoprop-2-enyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione (PubChem CID 11020) has the molecular formula C10H13BrN2O3 and a molecular weight of 289.13 g/mol. Its IUPAC name is 5-(2-bromoprop-2-enyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(2-bromoprop-2-enyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione
PubChem CID11020
Molecular FormulaC10H13BrN2O3
Molecular Weight289.13 g/mol
Exact Mass288.01
IUPAC Name5-(2-bromoprop-2-enyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione
SMILESC=C(Br)CC1(C(C)C)C(=O)NC(=O)NC1=O
InChIInChI=1S/C10H13BrN2O3/c1-5(2)10(4-6(3)11)7(14)12-9(16)13-8(10)15/h5H,3-4H2,1-2H3,(H2,12,13,14,15,16)
InChIKeyKTGWBBOJAGDSHN-UHFFFAOYSA-N
XLogP1.29
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 51.29
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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Related Compounds

Aprobarbital
CID 6464
5-(2-Bromo-2-propen-1-yl)-5-(1-methylpropyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 14362
Pronarcon
CID 18735
Brallobarbital
CID 68416
Barbituric acid, 5-(2-bromoallyl)-5-propyl-
CID 56167
Barbituric acid, 5-allyl-5-(2-bromopropyl)-
CID 24188
Barbituric acid, 5-ethyl-5-isopropenyl-
CID 48771
5-(2-Bromo-2-propen-1-yl)-5-(1-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 14630
Barbituric acid, 5-(2-bromoallyl)-5-methyl-
CID 56028
Barbituric acid, 5-(2-bromoallyl)-5-ethyl-
CID 56074
Sodium 5-(but-3-en-2-yl)-5-ethyl-6-hydroxy-2-oxo-2,5-dihydropyrimidin-4-olate
CID 23716008
Barbituric acid, 5-isopropyl-5-(2-methylallyl)-, sodium salt
CID 23716060

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromoprop-2-enyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(2-bromoprop-2-enyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione (CID 11020) is 5-(2-bromoprop-2-enyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(2-bromoprop-2-enyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(2-bromoprop-2-enyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione is C=C(Br)CC1(C(C)C)C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-(2-bromoprop-2-enyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione?
The InChIKey is KTGWBBOJAGDSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O3/c1-5(2)10(4-6(3)11)7(14)12-9(16)13-8(10)15/h5H,3-4H2,1-2H3,(H2,12,13,14,15,16).
What are the key properties of 5-(2-bromoprop-2-enyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione?
5-(2-bromoprop-2-enyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione has a molecular weight of 289.13 g/mol, XLogP of 1.29, 3 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-propan-2-yl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 11020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).