2-bromo-9-ethyl-4,7-dimethyl-6,7-dihydropyridazino[1,6-a]azepine

C13H17BrN2 — CID 123958898

IUPAC2-bromo-9-ethyl-4,7-dimethyl-6,7-dihydropyridazino[1,6-a]azepine
SMILESCCC1=CC(C)CC=C2C(C)=CC(Br)=NN12
InChIInChI=1S/C13H17BrN2/c1-4-11-7-9(2)5-6-12-10(3)8-13(14)15-16(11)12/h6-9H,4-5H2,1-3H3
InChIKeyJROJIOVYYGUOTF-UHFFFAOYSA-N
MW281.20 g/mol
LogP4.17
Rot. Bonds1

About 2-bromo-9-ethyl-4,7-dimethyl-6,7-dihydropyridazino[1,6-a]azepine

2-bromo-9-ethyl-4,7-dimethyl-6,7-dihydropyridazino[1,6-a]azepine (PubChem CID 123958898) has the molecular formula C13H17BrN2 and a molecular weight of 281.20 g/mol. Its IUPAC name is 2-bromo-9-ethyl-4,7-dimethyl-6,7-dihydropyridazino[1,6-a]azepine.

Molecular Properties

Compound Name2-bromo-9-ethyl-4,7-dimethyl-6,7-dihydropyridazino[1,6-a]azepine
PubChem CID123958898
Molecular FormulaC13H17BrN2
Molecular Weight281.20 g/mol
Exact Mass280.06
IUPAC Name2-bromo-9-ethyl-4,7-dimethyl-6,7-dihydropyridazino[1,6-a]azepine
SMILESCCC1=CC(C)CC=C2C(C)=CC(Br)=NN12
InChIInChI=1S/C13H17BrN2/c1-4-11-7-9(2)5-6-12-10(3)8-13(14)15-16(11)12/h6-9H,4-5H2,1-3H3
InChIKeyJROJIOVYYGUOTF-UHFFFAOYSA-N
XLogP4.17
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.20
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-9-ethyl-4,7-dimethyl-6,7-dihydropyridazino[1,6-a]azepine?
The IUPAC name of 2-bromo-9-ethyl-4,7-dimethyl-6,7-dihydropyridazino[1,6-a]azepine (CID 123958898) is 2-bromo-9-ethyl-4,7-dimethyl-6,7-dihydropyridazino[1,6-a]azepine.
What is the SMILES notation for 2-bromo-9-ethyl-4,7-dimethyl-6,7-dihydropyridazino[1,6-a]azepine?
The canonical SMILES for 2-bromo-9-ethyl-4,7-dimethyl-6,7-dihydropyridazino[1,6-a]azepine is CCC1=CC(C)CC=C2C(C)=CC(Br)=NN12.
What is the InChIKey of 2-bromo-9-ethyl-4,7-dimethyl-6,7-dihydropyridazino[1,6-a]azepine?
The InChIKey is JROJIOVYYGUOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2/c1-4-11-7-9(2)5-6-12-10(3)8-13(14)15-16(11)12/h6-9H,4-5H2,1-3H3.
What are the key properties of 2-bromo-9-ethyl-4,7-dimethyl-6,7-dihydropyridazino[1,6-a]azepine?
2-bromo-9-ethyl-4,7-dimethyl-6,7-dihydropyridazino[1,6-a]azepine has a molecular weight of 281.20 g/mol, XLogP of 4.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-9-ethyl-4,7-dimethyl-6,7-dihydropyridazino[1,6-a]azepine is sourced from PubChem (CID 123958898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).