3-bromo-6-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene

C12H12BrN — CID 116983615

IUPAC3-bromo-6-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESCc1cc2c3c(c1)c(Br)cn3CCC2
InChIInChI=1S/C12H12BrN/c1-8-5-9-3-2-4-14-7-11(13)10(6-8)12(9)14/h5-7H,2-4H2,1H3
InChIKeyZQLVKUJUUYKGJJ-UHFFFAOYSA-N
MW250.14 g/mol
LogP3.66
Rot. Bonds

About 3-bromo-6-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene

3-bromo-6-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (PubChem CID 116983615) has the molecular formula C12H12BrN and a molecular weight of 250.14 g/mol. Its IUPAC name is 3-bromo-6-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.

Molecular Properties

Compound Name3-bromo-6-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
PubChem CID116983615
Molecular FormulaC12H12BrN
Molecular Weight250.14 g/mol
Exact Mass249.02
IUPAC Name3-bromo-6-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESCc1cc2c3c(c1)c(Br)cn3CCC2
InChIInChI=1S/C12H12BrN/c1-8-5-9-3-2-4-14-7-11(13)10(6-8)12(9)14/h5-7H,2-4H2,1H3
InChIKeyZQLVKUJUUYKGJJ-UHFFFAOYSA-N
XLogP3.66
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.14
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(3-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)ethanethiol
CID 116983551
N-methyl-1-(6-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)methanamine
CID 178168469
1-(3-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclopropane-1-carboxylic acid
CID 116983585
2-amino-2-(3-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)ethanol
CID 116983580
ethane;ethyl 7-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate
CID 143325328
2,6-dimethyl-3-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
CID 1237752
6-bromo-3-(piperazin-1-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
CID 116983946
[1-(6-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)cyclobutyl]methanol
CID 116983982
6-bromo-2,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
CID 116983494
3-(6-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)aniline
CID 116983918
3,7-dibromo-1-ethyl-5-methylindole
CID 90146694
6-fluoro-3-(2-fluorophenyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;methanamine
CID 177161431

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The IUPAC name of 3-bromo-6-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (CID 116983615) is 3-bromo-6-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.
What is the SMILES notation for 3-bromo-6-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The canonical SMILES for 3-bromo-6-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is Cc1cc2c3c(c1)c(Br)cn3CCC2.
What is the InChIKey of 3-bromo-6-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The InChIKey is ZQLVKUJUUYKGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN/c1-8-5-9-3-2-4-14-7-11(13)10(6-8)12(9)14/h5-7H,2-4H2,1H3.
What are the key properties of 3-bromo-6-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
3-bromo-6-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene has a molecular weight of 250.14 g/mol, XLogP of 3.66, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is sourced from PubChem (CID 116983615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).