5-bromo-1,8a-dihydrocyclohepta[b]pyrrole

C9H8BrN — CID 143421690

IUPAC5-bromo-1,8a-dihydrocyclohepta[b]pyrrole
SMILESBrC1=CC=CC2NC=CC2=C1
InChIInChI=1S/C9H8BrN/c10-8-2-1-3-9-7(6-8)4-5-11-9/h1-6,9,11H
InChIKeyJYAPOUBRUCKUEH-UHFFFAOYSA-N
MW210.07 g/mol
LogP2.25
Rot. Bonds

About 5-bromo-1,8a-dihydrocyclohepta[b]pyrrole

5-bromo-1,8a-dihydrocyclohepta[b]pyrrole (PubChem CID 143421690) has the molecular formula C9H8BrN and a molecular weight of 210.07 g/mol. Its IUPAC name is 5-bromo-1,8a-dihydrocyclohepta[b]pyrrole.

Molecular Properties

Compound Name5-bromo-1,8a-dihydrocyclohepta[b]pyrrole
PubChem CID143421690
Molecular FormulaC9H8BrN
Molecular Weight210.07 g/mol
Exact Mass208.98
IUPAC Name5-bromo-1,8a-dihydrocyclohepta[b]pyrrole
SMILESBrC1=CC=CC2NC=CC2=C1
InChIInChI=1S/C9H8BrN/c10-8-2-1-3-9-7(6-8)4-5-11-9/h1-6,9,11H
InChIKeyJYAPOUBRUCKUEH-UHFFFAOYSA-N
XLogP2.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.07
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,8a-dihydrocyclohepta[b]pyrrole?
The IUPAC name of 5-bromo-1,8a-dihydrocyclohepta[b]pyrrole (CID 143421690) is 5-bromo-1,8a-dihydrocyclohepta[b]pyrrole.
What is the SMILES notation for 5-bromo-1,8a-dihydrocyclohepta[b]pyrrole?
The canonical SMILES for 5-bromo-1,8a-dihydrocyclohepta[b]pyrrole is BrC1=CC=CC2NC=CC2=C1.
What is the InChIKey of 5-bromo-1,8a-dihydrocyclohepta[b]pyrrole?
The InChIKey is JYAPOUBRUCKUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN/c10-8-2-1-3-9-7(6-8)4-5-11-9/h1-6,9,11H.
What are the key properties of 5-bromo-1,8a-dihydrocyclohepta[b]pyrrole?
5-bromo-1,8a-dihydrocyclohepta[b]pyrrole has a molecular weight of 210.07 g/mol, XLogP of 2.25, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,8a-dihydrocyclohepta[b]pyrrole is sourced from PubChem (CID 143421690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).