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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Related Compounds

1,8a-dihydroquinolin-6-amine;ethane
CID 144947007
9,21-diazatetracyclo[12.7.0.03,8.015,20]henicosa-1(14),2,4,6,10,12,15,17,19-nonaene
CID 90753385
6-bromo-2-methyl-1,8a-dihydroquinoline
CID 145491535
methyl 5-fluoro-1,8a-dihydroquinoline-4-carboxylate
CID 72698497
7-sulfanyl-1,7a-dihydropyrrolo[2,3-b]pyridine
CID 89005583
ethane;4-ethenyl-1,8a-dihydroquinoline
CID 143596129
7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-6-amine;ethane
CID 144639531
1,7a-dihydro-2,1-benzoxazole
CID 91416375
1-sulfanyl-10,10a-dihydro-1H-acridin-2-one
CID 87475109
6-bromo-3a,7a-dihydro-1H-pyrrolo[3,2-b]pyridine
CID 163455865
5-bromo-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridine
CID 89260624
2-cyclohexa-1,5-dien-1-yl-4-(1,2-dihydropyridin-2-yl)-6-methyl-1,2-dihydropyrimidine
CID 145421920

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).