3-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C11H13BrN2O — CID 22987762

IUPAC3-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1ccc(Br)c2n1CC1CNCC2C1
InChIInChI=1S/C11H13BrN2O/c12-9-1-2-10(15)14-6-7-3-8(11(9)14)5-13-4-7/h1-2,7-8,13H,3-6H2
InChIKeyQGUJDQNVLMZXLT-UHFFFAOYSA-N
MW269.14 g/mol
LogP1.32
Rot. Bonds

About 3-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

3-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 22987762) has the molecular formula C11H13BrN2O and a molecular weight of 269.14 g/mol. Its IUPAC name is 3-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name3-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID22987762
Molecular FormulaC11H13BrN2O
Molecular Weight269.14 g/mol
Exact Mass268.02
IUPAC Name3-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1ccc(Br)c2n1CC1CNCC2C1
InChIInChI=1S/C11H13BrN2O/c12-9-1-2-10(15)14-6-7-3-8(11(9)14)5-13-4-7/h1-2,7-8,13H,3-6H2
InChIKeyQGUJDQNVLMZXLT-UHFFFAOYSA-N
XLogP1.32
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

Cytisine
CID 10235
1,2,3,4,5,6-hexahydro-1,5-methano-8H-pyrido(1,2-a)(1,5)diazocin-8-one
CID 22407
9-Bromo-1,2,3,4,5,6-hexahydro-1,5-methano-pyrido[1,2-a][1,5]diazocin-8-one
CID 9807561
9-Chloro-1,2,3,4,5,6-hexahydro-1,5-methano-pyrido[1,2-a][1,5]diazocin-8-one
CID 9815950
9-Iodo-1,2,3,4,5,6-hexahydro-1,5-methano-pyrido[1,2-a][1,5]diazocin-8-one
CID 9883385
9-Vinyl-1,2,3,4,5,6-hexahydro-1,5-methano-pyrido[1,2-a][1,5]diazocin-8-one
CID 10220032
3-Iodocytisine
CID 11099104
(1R,5S)-9-Bromo-1,2,3,4,5,6-hexahydro-1,5-methano-8H-pyrido(1,2-a)(1,5)diazocin-8-one
CID 15519735
(-)-9-Methylcytisine
CID 21139629
[3H]cytisine
CID 53321937
(1S,9R)-3-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 12086849
9,11-Diiodo-1,2,3,4,5,6-hexahydro-1,5-methano-pyrido[1,2-a][1,5]diazocin-8-one
CID 44304625

Frequently Asked Questions

What is the IUPAC name of 3-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of 3-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 22987762) is 3-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for 3-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for 3-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1ccc(Br)c2n1CC1CNCC2C1.
What is the InChIKey of 3-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is QGUJDQNVLMZXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O/c12-9-1-2-10(15)14-6-7-3-8(11(9)14)5-13-4-7/h1-2,7-8,13H,3-6H2.
What are the key properties of 3-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
3-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 269.14 g/mol, XLogP of 1.32, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 22987762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).