8-bromo-2-ethenyl-3-methyl-3H-1-benzazepine

C13H12BrN — CID 123571770

IUPAC8-bromo-2-ethenyl-3-methyl-3H-1-benzazepine
SMILESC=CC1=Nc2cc(Br)ccc2C=CC1C
InChIInChI=1S/C13H12BrN/c1-3-12-9(2)4-5-10-6-7-11(14)8-13(10)15-12/h3-9H,1H2,2H3
InChIKeyOZSIQDXCSZXLSH-UHFFFAOYSA-N
MW262.15 g/mol
LogP4.37
Rot. Bonds1

About 8-bromo-2-ethenyl-3-methyl-3H-1-benzazepine

8-bromo-2-ethenyl-3-methyl-3H-1-benzazepine (PubChem CID 123571770) has the molecular formula C13H12BrN and a molecular weight of 262.15 g/mol. Its IUPAC name is 8-bromo-2-ethenyl-3-methyl-3H-1-benzazepine.

Molecular Properties

Compound Name8-bromo-2-ethenyl-3-methyl-3H-1-benzazepine
PubChem CID123571770
Molecular FormulaC13H12BrN
Molecular Weight262.15 g/mol
Exact Mass261.02
IUPAC Name8-bromo-2-ethenyl-3-methyl-3H-1-benzazepine
SMILESC=CC1=Nc2cc(Br)ccc2C=CC1C
InChIInChI=1S/C13H12BrN/c1-3-12-9(2)4-5-10-6-7-11(14)8-13(10)15-12/h3-9H,1H2,2H3
InChIKeyOZSIQDXCSZXLSH-UHFFFAOYSA-N
XLogP4.37
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.15
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-ethenyl-3-methyl-3H-1-benzazepine?
The IUPAC name of 8-bromo-2-ethenyl-3-methyl-3H-1-benzazepine (CID 123571770) is 8-bromo-2-ethenyl-3-methyl-3H-1-benzazepine.
What is the SMILES notation for 8-bromo-2-ethenyl-3-methyl-3H-1-benzazepine?
The canonical SMILES for 8-bromo-2-ethenyl-3-methyl-3H-1-benzazepine is C=CC1=Nc2cc(Br)ccc2C=CC1C.
What is the InChIKey of 8-bromo-2-ethenyl-3-methyl-3H-1-benzazepine?
The InChIKey is OZSIQDXCSZXLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN/c1-3-12-9(2)4-5-10-6-7-11(14)8-13(10)15-12/h3-9H,1H2,2H3.
What are the key properties of 8-bromo-2-ethenyl-3-methyl-3H-1-benzazepine?
8-bromo-2-ethenyl-3-methyl-3H-1-benzazepine has a molecular weight of 262.15 g/mol, XLogP of 4.37, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-ethenyl-3-methyl-3H-1-benzazepine is sourced from PubChem (CID 123571770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).