2-bromo-6-methyl-4,5,7,8-tetrahydro-1H-pyrrolo[2,3-d]azepine

C9H13BrN2 — CID 84792524

IUPAC2-bromo-6-methyl-4,5,7,8-tetrahydro-1H-pyrrolo[2,3-d]azepine
SMILESCN1CCc2cc(Br)[nH]c2CC1
InChIInChI=1S/C9H13BrN2/c1-12-4-2-7-6-9(10)11-8(7)3-5-12/h6,11H,2-5H2,1H3
InChIKeyVYLFEKCKGKCRNE-UHFFFAOYSA-N
MW229.12 g/mol
LogP1.81
Rot. Bonds

About 2-bromo-6-methyl-4,5,7,8-tetrahydro-1H-pyrrolo[2,3-d]azepine

2-bromo-6-methyl-4,5,7,8-tetrahydro-1H-pyrrolo[2,3-d]azepine (PubChem CID 84792524) has the molecular formula C9H13BrN2 and a molecular weight of 229.12 g/mol. Its IUPAC name is 2-bromo-6-methyl-4,5,7,8-tetrahydro-1H-pyrrolo[2,3-d]azepine.

Molecular Properties

Compound Name2-bromo-6-methyl-4,5,7,8-tetrahydro-1H-pyrrolo[2,3-d]azepine
PubChem CID84792524
Molecular FormulaC9H13BrN2
Molecular Weight229.12 g/mol
Exact Mass228.03
IUPAC Name2-bromo-6-methyl-4,5,7,8-tetrahydro-1H-pyrrolo[2,3-d]azepine
SMILESCN1CCc2cc(Br)[nH]c2CC1
InChIInChI=1S/C9H13BrN2/c1-12-4-2-7-6-9(10)11-8(7)3-5-12/h6,11H,2-5H2,1H3
InChIKeyVYLFEKCKGKCRNE-UHFFFAOYSA-N
XLogP1.81
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.12
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-methyl-4,5,7,8-tetrahydro-1H-pyrrolo[2,3-d]azepine?
The IUPAC name of 2-bromo-6-methyl-4,5,7,8-tetrahydro-1H-pyrrolo[2,3-d]azepine (CID 84792524) is 2-bromo-6-methyl-4,5,7,8-tetrahydro-1H-pyrrolo[2,3-d]azepine.
What is the SMILES notation for 2-bromo-6-methyl-4,5,7,8-tetrahydro-1H-pyrrolo[2,3-d]azepine?
The canonical SMILES for 2-bromo-6-methyl-4,5,7,8-tetrahydro-1H-pyrrolo[2,3-d]azepine is CN1CCc2cc(Br)[nH]c2CC1.
What is the InChIKey of 2-bromo-6-methyl-4,5,7,8-tetrahydro-1H-pyrrolo[2,3-d]azepine?
The InChIKey is VYLFEKCKGKCRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2/c1-12-4-2-7-6-9(10)11-8(7)3-5-12/h6,11H,2-5H2,1H3.
What are the key properties of 2-bromo-6-methyl-4,5,7,8-tetrahydro-1H-pyrrolo[2,3-d]azepine?
2-bromo-6-methyl-4,5,7,8-tetrahydro-1H-pyrrolo[2,3-d]azepine has a molecular weight of 229.12 g/mol, XLogP of 1.81, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-methyl-4,5,7,8-tetrahydro-1H-pyrrolo[2,3-d]azepine is sourced from PubChem (CID 84792524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).