N-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinane-5-carboxamide

C11H8BrN3O4 — CID 134157564

IUPACN-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinane-5-carboxamide
SMILESO=C1NC(=O)C(C(=O)Nc2cccc(Br)c2)C(=O)N1
InChIInChI=1S/C11H8BrN3O4/c12-5-2-1-3-6(4-5)13-8(16)7-9(17)14-11(19)15-10(7)18/h1-4,7H,(H,13,16)(H2,14,15,17,18,19)
InChIKeyPALJSLXDXXYNNS-UHFFFAOYSA-N
MW326.11 g/mol
LogP0.37
Rot. Bonds2

About N-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinane-5-carboxamide

N-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinane-5-carboxamide (PubChem CID 134157564) has the molecular formula C11H8BrN3O4 and a molecular weight of 326.11 g/mol. Its IUPAC name is N-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinane-5-carboxamide
PubChem CID134157564
Molecular FormulaC11H8BrN3O4
Molecular Weight326.11 g/mol
Exact Mass324.97
IUPAC NameN-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinane-5-carboxamide
SMILESO=C1NC(=O)C(C(=O)Nc2cccc(Br)c2)C(=O)N1
InChIInChI=1S/C11H8BrN3O4/c12-5-2-1-3-6(4-5)13-8(16)7-9(17)14-11(19)15-10(7)18/h1-4,7H,(H,13,16)(H2,14,15,17,18,19)
InChIKeyPALJSLXDXXYNNS-UHFFFAOYSA-N
XLogP0.37
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.11
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromophenyl)-4-methyl-2,5-dioxopyrrolidine-3-carboxamide
CID 139526446
trans-(1R,2R)-1-N,2-N-bis(3-bromophenyl)-3-methylidenecyclopropane-1,2-dicarboxamide
CID 1120968
N-(3-bromophenyl)-2,3-diphenylcycloprop-2-ene-1-carboxamide
CID 1108038
N-(3-bromophenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 50823424
N-(3-bromophenyl)-3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanamide
CID 25465837
N-(3-bromophenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 103837156
N-(3-bromophenyl)-2,3-dihydro-1H-indole-3-carboxamide
CID 80565871
(2S)-N-(3-bromophenyl)pyrrolidine-2-carboxamide
CID 22691460
N-(3-bromophenyl)piperidine-2-carboxamide
CID 18073202
N-(3-bromophenyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 168753842
(1S,2R,3R,4S)-3-[(3-bromophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98211961
N-(3-bromophenyl)-4-hydroxypyrrolidine-2-carboxamide
CID 43120817

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinane-5-carboxamide?
The IUPAC name of N-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinane-5-carboxamide (CID 134157564) is N-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinane-5-carboxamide.
What is the SMILES notation for N-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinane-5-carboxamide?
The canonical SMILES for N-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinane-5-carboxamide is O=C1NC(=O)C(C(=O)Nc2cccc(Br)c2)C(=O)N1.
What is the InChIKey of N-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinane-5-carboxamide?
The InChIKey is PALJSLXDXXYNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrN3O4/c12-5-2-1-3-6(4-5)13-8(16)7-9(17)14-11(19)15-10(7)18/h1-4,7H,(H,13,16)(H2,14,15,17,18,19).
What are the key properties of N-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinane-5-carboxamide?
N-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinane-5-carboxamide has a molecular weight of 326.11 g/mol, XLogP of 0.37, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 134157564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).