3-(azidomethyl)-6-bromo-1,3-dimethylquinoline-2,4-dione

C12H11BrN4O2 — CID 156784787

IUPAC3-(azidomethyl)-6-bromo-1,3-dimethylquinoline-2,4-dione
SMILESCN1C(=O)C(C)(CN=[N+]=[N-])C(=O)c2cc(Br)ccc21
InChIInChI=1S/C12H11BrN4O2/c1-12(6-15-16-14)10(18)8-5-7(13)3-4-9(8)17(2)11(12)19/h3-5H,6H2,1-2H3
InChIKeyGLLKWUXIOBDKEW-UHFFFAOYSA-N
MW323.15 g/mol
LogP2.92
Rot. Bonds2

About 3-(azidomethyl)-6-bromo-1,3-dimethylquinoline-2,4-dione

3-(azidomethyl)-6-bromo-1,3-dimethylquinoline-2,4-dione (PubChem CID 156784787) has the molecular formula C12H11BrN4O2 and a molecular weight of 323.15 g/mol. Its IUPAC name is 3-(azidomethyl)-6-bromo-1,3-dimethylquinoline-2,4-dione.

Molecular Properties

Compound Name3-(azidomethyl)-6-bromo-1,3-dimethylquinoline-2,4-dione
PubChem CID156784787
Molecular FormulaC12H11BrN4O2
Molecular Weight323.15 g/mol
Exact Mass322.01
IUPAC Name3-(azidomethyl)-6-bromo-1,3-dimethylquinoline-2,4-dione
SMILESCN1C(=O)C(C)(CN=[N+]=[N-])C(=O)c2cc(Br)ccc21
InChIInChI=1S/C12H11BrN4O2/c1-12(6-15-16-14)10(18)8-5-7(13)3-4-9(8)17(2)11(12)19/h3-5H,6H2,1-2H3
InChIKeyGLLKWUXIOBDKEW-UHFFFAOYSA-N
XLogP2.92
TPSA86.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(3R)-7-bromo-1,3-dimethyl-3-(nitromethyl)quinoline-2,4-dione
CID 138979682
methyl 3-(azidomethyl)-1,3-dimethyl-2-oxoindole-5-carboxylate
CID 139259072
1,3-dimethyl-3-(2,2,2-trifluoroethyl)quinoline-2,4-dione
CID 132534451
7-bromo-2,2,4-trimethyl-1,4-benzothiazin-3-one
CID 84615700
7-bromo-1,5-dimethyl-3H-1,4-benzodiazepin-2-one
CID 124705820
5-bromo-1-[5-(5-bromo-2,3-dioxoindol-1-yl)pentyl]indole-2,3-dione
CID 139227607
4-(azidomethyl)-1-[4-bromo-2-(methylamino)phenyl]pyrrolidin-2-one
CID 168656251
(3R)-5-bromo-3-hydroxy-1-methyl-3-(2-methylprop-2-enyl)indol-2-one
CID 102579901
5-bromo-1-(hydroxymethyl)-3,3-dimethylindol-2-one
CID 58031734
3-ethyl-3-hydroxy-1-methylquinoline-2,4-dione
CID 2785100
(3Z)-5-bromo-1-methyl-3-(thiophen-2-ylmethylidene)indol-2-one
CID 2424460
3-bromo-5-ethoxy-11-methylbenzo[b][1]benzazepine
CID 12813978

Frequently Asked Questions

What is the IUPAC name of 3-(azidomethyl)-6-bromo-1,3-dimethylquinoline-2,4-dione?
The IUPAC name of 3-(azidomethyl)-6-bromo-1,3-dimethylquinoline-2,4-dione (CID 156784787) is 3-(azidomethyl)-6-bromo-1,3-dimethylquinoline-2,4-dione.
What is the SMILES notation for 3-(azidomethyl)-6-bromo-1,3-dimethylquinoline-2,4-dione?
The canonical SMILES for 3-(azidomethyl)-6-bromo-1,3-dimethylquinoline-2,4-dione is CN1C(=O)C(C)(CN=[N+]=[N-])C(=O)c2cc(Br)ccc21.
What is the InChIKey of 3-(azidomethyl)-6-bromo-1,3-dimethylquinoline-2,4-dione?
The InChIKey is GLLKWUXIOBDKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4O2/c1-12(6-15-16-14)10(18)8-5-7(13)3-4-9(8)17(2)11(12)19/h3-5H,6H2,1-2H3.
What are the key properties of 3-(azidomethyl)-6-bromo-1,3-dimethylquinoline-2,4-dione?
3-(azidomethyl)-6-bromo-1,3-dimethylquinoline-2,4-dione has a molecular weight of 323.15 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azidomethyl)-6-bromo-1,3-dimethylquinoline-2,4-dione is sourced from PubChem (CID 156784787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).