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

C13H14BrN — CID 116983494

IUPAC6-bromo-2,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESCc1c(C)n2c3c(cc(Br)cc13)CCC2
InChIInChI=1S/C13H14BrN/c1-8-9(2)15-5-3-4-10-6-11(14)7-12(8)13(10)15/h6-7H,3-5H2,1-2H3
InChIKeyNTJWHHBSSVAFGQ-UHFFFAOYSA-N
MW264.17 g/mol
LogP3.97
Rot. Bonds

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

6-bromo-2,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (PubChem CID 116983494) has the molecular formula C13H14BrN and a molecular weight of 264.17 g/mol. Its IUPAC name is 6-bromo-2,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.

Molecular Properties

Compound Name6-bromo-2,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
PubChem CID116983494
Molecular FormulaC13H14BrN
Molecular Weight264.17 g/mol
Exact Mass263.03
IUPAC Name6-bromo-2,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESCc1c(C)n2c3c(cc(Br)cc13)CCC2
InChIInChI=1S/C13H14BrN/c1-8-9(2)15-5-3-4-10-6-11(14)7-12(8)13(10)15/h6-7H,3-5H2,1-2H3
InChIKeyNTJWHHBSSVAFGQ-UHFFFAOYSA-N
XLogP3.97
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.17
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(2,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)hydrazine
CID 116983493
[1-(2,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclopropyl]methanol
CID 116983477
[3-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)oxetan-3-yl]methanol
CID 116983701
2,6-dimethyl-3-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
CID 1237752
3-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclobutan-1-amine
CID 116983649
2-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)-2-methylpropanenitrile
CID 116983679
6-bromo-2-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
CID 82490376
2-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclopropane-1-carboxylic acid
CID 116983663
1-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclopropane-1-carboxylic acid
CID 116983693
2-amino-2-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)acetic acid
CID 116983687
2,3-dimethyl-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene
CID 598481
3-(6-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)propan-1-ol
CID 101477129

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The IUPAC name of 6-bromo-2,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (CID 116983494) is 6-bromo-2,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.
What is the SMILES notation for 6-bromo-2,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The canonical SMILES for 6-bromo-2,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is Cc1c(C)n2c3c(cc(Br)cc13)CCC2.
What is the InChIKey of 6-bromo-2,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The InChIKey is NTJWHHBSSVAFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN/c1-8-9(2)15-5-3-4-10-6-11(14)7-12(8)13(10)15/h6-7H,3-5H2,1-2H3.
What are the key properties of 6-bromo-2,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
6-bromo-2,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene has a molecular weight of 264.17 g/mol, XLogP of 3.97, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is sourced from PubChem (CID 116983494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).