6-bromo-2-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene

C13H15BrN2 — CID 82490376

IUPAC6-bromo-2-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESCC(C)c1nc2cc(Br)cc3c2n1CCC3
InChIInChI=1S/C13H15BrN2/c1-8(2)13-15-11-7-10(14)6-9-4-3-5-16(13)12(9)11/h6-8H,3-5H2,1-2H3
InChIKeyJMPNNRIRBVQCFD-UHFFFAOYSA-N
MW279.18 g/mol
LogP3.87
Rot. Bonds1

About 6-bromo-2-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene

6-bromo-2-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (PubChem CID 82490376) has the molecular formula C13H15BrN2 and a molecular weight of 279.18 g/mol. Its IUPAC name is 6-bromo-2-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.

Molecular Properties

Compound Name6-bromo-2-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
PubChem CID82490376
Molecular FormulaC13H15BrN2
Molecular Weight279.18 g/mol
Exact Mass278.04
IUPAC Name6-bromo-2-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESCC(C)c1nc2cc(Br)cc3c2n1CCC3
InChIInChI=1S/C13H15BrN2/c1-8(2)13-15-11-7-10(14)6-9-4-3-5-16(13)12(9)11/h6-8H,3-5H2,1-2H3
InChIKeyJMPNNRIRBVQCFD-UHFFFAOYSA-N
XLogP3.87
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.18
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The IUPAC name of 6-bromo-2-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (CID 82490376) is 6-bromo-2-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.
What is the SMILES notation for 6-bromo-2-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The canonical SMILES for 6-bromo-2-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is CC(C)c1nc2cc(Br)cc3c2n1CCC3.
What is the InChIKey of 6-bromo-2-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The InChIKey is JMPNNRIRBVQCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2/c1-8(2)13-15-11-7-10(14)6-9-4-3-5-16(13)12(9)11/h6-8H,3-5H2,1-2H3.
What are the key properties of 6-bromo-2-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
6-bromo-2-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene has a molecular weight of 279.18 g/mol, XLogP of 3.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is sourced from PubChem (CID 82490376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).