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

C14H16BrN — CID 10378814

IUPAC3-(2-bromoethyl)-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESCc1c(CCBr)c2cccc3c2n1CCC3
InChIInChI=1S/C14H16BrN/c1-10-12(7-8-15)13-6-2-4-11-5-3-9-16(10)14(11)13/h2,4,6H,3,5,7-9H2,1H3
InChIKeyKZRJXMHLTUGNEQ-UHFFFAOYSA-N
MW278.19 g/mol
LogP3.83
Rot. Bonds2

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

3-(2-bromoethyl)-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (PubChem CID 10378814) has the molecular formula C14H16BrN and a molecular weight of 278.19 g/mol. Its IUPAC name is 3-(2-bromoethyl)-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.

Molecular Properties

Compound Name3-(2-bromoethyl)-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
PubChem CID10378814
Molecular FormulaC14H16BrN
Molecular Weight278.19 g/mol
Exact Mass277.05
IUPAC Name3-(2-bromoethyl)-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESCc1c(CCBr)c2cccc3c2n1CCC3
InChIInChI=1S/C14H16BrN/c1-10-12(7-8-15)13-6-2-4-11-5-3-9-16(10)14(11)13/h2,4,6H,3,5,7-9H2,1H3
InChIKeyKZRJXMHLTUGNEQ-UHFFFAOYSA-N
XLogP3.83
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.19
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoethyl)-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The IUPAC name of 3-(2-bromoethyl)-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (CID 10378814) is 3-(2-bromoethyl)-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.
What is the SMILES notation for 3-(2-bromoethyl)-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The canonical SMILES for 3-(2-bromoethyl)-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is Cc1c(CCBr)c2cccc3c2n1CCC3.
What is the InChIKey of 3-(2-bromoethyl)-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The InChIKey is KZRJXMHLTUGNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN/c1-10-12(7-8-15)13-6-2-4-11-5-3-9-16(10)14(11)13/h2,4,6H,3,5,7-9H2,1H3.
What are the key properties of 3-(2-bromoethyl)-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
3-(2-bromoethyl)-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene has a molecular weight of 278.19 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethyl)-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is sourced from PubChem (CID 10378814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).