6-bromo-13-chloro-8-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),6,12,14-tetraene

C15H17BrClN — CID 142002965

IUPAC6-bromo-13-chloro-8-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),6,12,14-tetraene
SMILESCC12C=C(Br)CNC1Cc1ccc(Cl)cc1CC2
InChIInChI=1S/C15H17BrClN/c1-15-5-4-11-6-13(17)3-2-10(11)7-14(15)18-9-12(16)8-15/h2-3,6,8,14,18H,4-5,7,9H2,1H3
InChIKeyCQCUTGVRVOCKAL-UHFFFAOYSA-N
MW326.67 g/mol
LogP4.09
Rot. Bonds

About 6-bromo-13-chloro-8-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),6,12,14-tetraene

6-bromo-13-chloro-8-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),6,12,14-tetraene (PubChem CID 142002965) has the molecular formula C15H17BrClN and a molecular weight of 326.67 g/mol. Its IUPAC name is 6-bromo-13-chloro-8-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),6,12,14-tetraene.

Molecular Properties

Compound Name6-bromo-13-chloro-8-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),6,12,14-tetraene
PubChem CID142002965
Molecular FormulaC15H17BrClN
Molecular Weight326.67 g/mol
Exact Mass325.02
IUPAC Name6-bromo-13-chloro-8-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),6,12,14-tetraene
SMILESCC12C=C(Br)CNC1Cc1ccc(Cl)cc1CC2
InChIInChI=1S/C15H17BrClN/c1-15-5-4-11-6-13(17)3-2-10(11)7-14(15)18-9-12(16)8-15/h2-3,6,8,14,18H,4-5,7,9H2,1H3
InChIKeyCQCUTGVRVOCKAL-UHFFFAOYSA-N
XLogP4.09
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.67
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-13-chloro-8-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),6,12,14-tetraene?
The IUPAC name of 6-bromo-13-chloro-8-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),6,12,14-tetraene (CID 142002965) is 6-bromo-13-chloro-8-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),6,12,14-tetraene.
What is the SMILES notation for 6-bromo-13-chloro-8-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),6,12,14-tetraene?
The canonical SMILES for 6-bromo-13-chloro-8-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),6,12,14-tetraene is CC12C=C(Br)CNC1Cc1ccc(Cl)cc1CC2.
What is the InChIKey of 6-bromo-13-chloro-8-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),6,12,14-tetraene?
The InChIKey is CQCUTGVRVOCKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrClN/c1-15-5-4-11-6-13(17)3-2-10(11)7-14(15)18-9-12(16)8-15/h2-3,6,8,14,18H,4-5,7,9H2,1H3.
What are the key properties of 6-bromo-13-chloro-8-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),6,12,14-tetraene?
6-bromo-13-chloro-8-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),6,12,14-tetraene has a molecular weight of 326.67 g/mol, XLogP of 4.09, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-13-chloro-8-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),6,12,14-tetraene is sourced from PubChem (CID 142002965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).