6-bromo-3H-azepine;ethane

C8H12BrN — CID 178139181

IUPAC6-bromo-3H-azepine;ethane
SMILESBrC1=CN=CCC=C1.CC
InChIInChI=1S/C6H6BrN.C2H6/c7-6-3-1-2-4-8-5-6;1-2/h1,3-5H,2H2;1-2H3
InChIKeyFILOCIIKZITLEN-UHFFFAOYSA-N
MW202.09 g/mol
LogP3.28
Rot. Bonds

About 6-bromo-3H-azepine;ethane

6-bromo-3H-azepine;ethane (PubChem CID 178139181) has the molecular formula C8H12BrN and a molecular weight of 202.09 g/mol. Its IUPAC name is 6-bromo-3H-azepine;ethane.

Molecular Properties

Compound Name6-bromo-3H-azepine;ethane
PubChem CID178139181
Molecular FormulaC8H12BrN
Molecular Weight202.09 g/mol
Exact Mass201.02
IUPAC Name6-bromo-3H-azepine;ethane
SMILESBrC1=CN=CCC=C1.CC
InChIInChI=1S/C6H6BrN.C2H6/c7-6-3-1-2-4-8-5-6;1-2/h1,3-5H,2H2;1-2H3
InChIKeyFILOCIIKZITLEN-UHFFFAOYSA-N
XLogP3.28
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.09
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

7-bromo-3H-azepine
CID 90844554
N-[(1E,3Z,5E)-6-bromo-2-methylhepta-1,3,5-trienyl]-2-methylpropan-1-imine
CID 139528488
ethane;6-methyl-3H-azepine
CID 141966518
N-[(1Z,3Z)-hexa-1,3-dienyl]propan-1-imine
CID 142050584
3H-azepine;ethane
CID 143330508
6-Bromo-6-methylcyclohepta[c]pyridine
CID 143619302
N-[(1E,4Z)-6-bromo-2-methyl-3-methylidenehepta-1,4,6-trienyl]prop-2-en-1-imine;ethane
CID 144768200
N-[(1E,3E)-2-bromohexa-1,3-dienyl]ethanimine
CID 145324666
4-bromo-6-ethyl-3H-azepine
CID 156046573
(2E,4E)-5-bromo-N-ethenyl-2,3-dimethylhexa-2,4-dien-1-imine
CID 169623675
N-[(1E,4Z)-6-bromo-2-methyl-3-methylidenehepta-1,4,6-trienyl]prop-2-en-1-imine
CID 144768201
(2E,5Z,7Z)-3-bromo-4H-azonine
CID 157325295

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3H-azepine;ethane?
The IUPAC name of 6-bromo-3H-azepine;ethane (CID 178139181) is 6-bromo-3H-azepine;ethane.
What is the SMILES notation for 6-bromo-3H-azepine;ethane?
The canonical SMILES for 6-bromo-3H-azepine;ethane is BrC1=CN=CCC=C1.CC.
What is the InChIKey of 6-bromo-3H-azepine;ethane?
The InChIKey is FILOCIIKZITLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrN.C2H6/c7-6-3-1-2-4-8-5-6;1-2/h1,3-5H,2H2;1-2H3.
What are the key properties of 6-bromo-3H-azepine;ethane?
6-bromo-3H-azepine;ethane has a molecular weight of 202.09 g/mol, XLogP of 3.28, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3H-azepine;ethane is sourced from PubChem (CID 178139181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).