7-bromo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione

C11H9BrN2O2 — CID 11778452

IUPAC7-bromo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione
SMILESO=c1[nH]c2cc(Br)cc3c2n(c1=O)CCC3
InChIInChI=1S/C11H9BrN2O2/c12-7-4-6-2-1-3-14-9(6)8(5-7)13-10(15)11(14)16/h4-5H,1-3H2,(H,13,15)
InChIKeyLYWIDJXAZHMAOG-UHFFFAOYSA-N
MW281.11 g/mol
LogP1.40
Rot. Bonds

About 7-bromo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione

7-bromo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione (PubChem CID 11778452) has the molecular formula C11H9BrN2O2 and a molecular weight of 281.11 g/mol. Its IUPAC name is 7-bromo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione.

Molecular Properties

Compound Name7-bromo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione
PubChem CID11778452
Molecular FormulaC11H9BrN2O2
Molecular Weight281.11 g/mol
Exact Mass279.98
IUPAC Name7-bromo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione
SMILESO=c1[nH]c2cc(Br)cc3c2n(c1=O)CCC3
InChIInChI=1S/C11H9BrN2O2/c12-7-4-6-2-1-3-14-9(6)8(5-7)13-10(15)11(14)16/h4-5H,1-3H2,(H,13,15)
InChIKeyLYWIDJXAZHMAOG-UHFFFAOYSA-N
XLogP1.40
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.11
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

Cgp-78608
CID 6604872
2-[(12S)-7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl]-N-phenylacetamide
CID 9844661
9-Bromo-2,3,6,7-tetrahydro-2,3-dioxo-N-phenyl-1H,5H-pyrido[1,2,3-de]quinoxaline-5-acetamide
CID 10364447
9-bromo-5-carboxy-6,7-dihydro-1H, 5H-pyrido[1,2,3-de]quinoxaline-2,3-dione
CID 9905335
8-Bromo-5-phenylcarbamoylmethyl-5,6-dihydro-1H-pyrrolo[1,2,3-de]quinoxaline-2,3-dione
CID 9978303
1-[(6-Bromo-10,11-dioxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-yl)methyl]-3-phenylurea
CID 10047448
(S)-9-bromo-5-carboxymethyl-6,7-dihydro-1H, 5H-pyrido[1,2,3-de]quinoxaline-2,3-dione
CID 10088544
6-Bromo-9-ethyl-1,4,7,8,9,10-hexahydro-pyrido[3,4-f]quinoxaline-2,3-dione
CID 10245665
2-[(12R)-7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl]-N-phenylacetamide
CID 10251196
8-Bromo-5-(phenylcarbamoyl)-5,6-dihydro-1H-pyrrolo[1,2,3-de]quinoxaline-2,3-dione
CID 10407775
9-Bromo-5-benzoylaminomethyl-6,7-dihydro-1H, 5H-pyrido[1,2,3-de]quinoxaline-2,3-dione
CID 10409521
1-[(7-Bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)methyl]-3-phenylurea
CID 10410353

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione?
The IUPAC name of 7-bromo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione (CID 11778452) is 7-bromo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione.
What is the SMILES notation for 7-bromo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione?
The canonical SMILES for 7-bromo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione is O=c1[nH]c2cc(Br)cc3c2n(c1=O)CCC3.
What is the InChIKey of 7-bromo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione?
The InChIKey is LYWIDJXAZHMAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O2/c12-7-4-6-2-1-3-14-9(6)8(5-7)13-10(15)11(14)16/h4-5H,1-3H2,(H,13,15).
What are the key properties of 7-bromo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione?
7-bromo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione has a molecular weight of 281.11 g/mol, XLogP of 1.40, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione is sourced from PubChem (CID 11778452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).