5-(2-bromophenyl)-1-(2-methylprop-2-enyl)-1,3-diazinane-2,4,6-trione

C14H13BrN2O3 — CID 114619413

IUPAC5-(2-bromophenyl)-1-(2-methylprop-2-enyl)-1,3-diazinane-2,4,6-trione
SMILESC=C(C)CN1C(=O)NC(=O)C(c2ccccc2Br)C1=O
InChIInChI=1S/C14H13BrN2O3/c1-8(2)7-17-13(19)11(12(18)16-14(17)20)9-5-3-4-6-10(9)15/h3-6,11H,1,7H2,2H3,(H,16,18,20)
InChIKeyQYKNPQVFUYMKDB-UHFFFAOYSA-N
MW337.17 g/mol
LogP2.19
Rot. Bonds3

About 5-(2-bromophenyl)-1-(2-methylprop-2-enyl)-1,3-diazinane-2,4,6-trione

5-(2-bromophenyl)-1-(2-methylprop-2-enyl)-1,3-diazinane-2,4,6-trione (PubChem CID 114619413) has the molecular formula C14H13BrN2O3 and a molecular weight of 337.17 g/mol. Its IUPAC name is 5-(2-bromophenyl)-1-(2-methylprop-2-enyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(2-bromophenyl)-1-(2-methylprop-2-enyl)-1,3-diazinane-2,4,6-trione
PubChem CID114619413
Molecular FormulaC14H13BrN2O3
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Name5-(2-bromophenyl)-1-(2-methylprop-2-enyl)-1,3-diazinane-2,4,6-trione
SMILESC=C(C)CN1C(=O)NC(=O)C(c2ccccc2Br)C1=O
InChIInChI=1S/C14H13BrN2O3/c1-8(2)7-17-13(19)11(12(18)16-14(17)20)9-5-3-4-6-10(9)15/h3-6,11H,1,7H2,2H3,(H,16,18,20)
InChIKeyQYKNPQVFUYMKDB-UHFFFAOYSA-N
XLogP2.19
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 52.19
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'}

Analyze 5-(2-bromophenyl)-1-(2-methylprop-2-enyl)-1,3-diazinane-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[5-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-1-yl]acetate
CID 115945836
5-(2-bromophenyl)-3-ethylimidazolidine-2,4-dione
CID 154762580
1-(2-methylprop-2-enyl)-3-propan-2-yl-3,4-dihydroquinoxalin-2-one
CID 82157186
5-(2-chlorophenyl)-1-pent-4-ynyl-1,3-diazinane-2,4,6-trione
CID 106222280
methyl 2-[5-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-1-yl]acetate
CID 115945837
1-(2-methylprop-2-enyl)-3-phenyl-3,4-dihydroquinoxalin-2-one
CID 82157142
[(2R,3S)-2-(2-bromophenyl)-4-oxo-1-prop-2-enylazetidin-3-yl] acetate
CID 15282392
5-methyl-3-(2-methylprop-2-enyl)-5-naphthalen-1-ylimidazolidine-2,4-dione
CID 17405528
(2S,4aS,7R,8aR)-2-(2-bromophenyl)-4,4,7-trimethyl-3-(2-methylprop-2-enyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 12015489
1-(2-methylprop-2-enyl)-3,4-dihydroquinoxalin-2-one
CID 82156911
2-bromophenol;propan-2-one
CID 157131819
5-(3-bromophenyl)-1-(2-methylsulfanylethyl)-1,3-diazinane-2,4,6-trione
CID 115948288

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromophenyl)-1-(2-methylprop-2-enyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(2-bromophenyl)-1-(2-methylprop-2-enyl)-1,3-diazinane-2,4,6-trione (CID 114619413) is 5-(2-bromophenyl)-1-(2-methylprop-2-enyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(2-bromophenyl)-1-(2-methylprop-2-enyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(2-bromophenyl)-1-(2-methylprop-2-enyl)-1,3-diazinane-2,4,6-trione is C=C(C)CN1C(=O)NC(=O)C(c2ccccc2Br)C1=O.
What is the InChIKey of 5-(2-bromophenyl)-1-(2-methylprop-2-enyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is QYKNPQVFUYMKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3/c1-8(2)7-17-13(19)11(12(18)16-14(17)20)9-5-3-4-6-10(9)15/h3-6,11H,1,7H2,2H3,(H,16,18,20).
What are the key properties of 5-(2-bromophenyl)-1-(2-methylprop-2-enyl)-1,3-diazinane-2,4,6-trione?
5-(2-bromophenyl)-1-(2-methylprop-2-enyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 337.17 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromophenyl)-1-(2-methylprop-2-enyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 114619413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).