3,8-dibromocyclohepta[b]pyrrole

C9H5Br2N — CID 101157114

IUPAC3,8-dibromocyclohepta[b]pyrrole
SMILESBrc1cnc2c(Br)ccccc1-2
InChIInChI=1S/C9H5Br2N/c10-7-4-2-1-3-6-8(11)5-12-9(6)7/h1-5H
InChIKeyBZTKVLFADVWTJQ-UHFFFAOYSA-N
MW286.95 g/mol
LogP3.71
Rot. Bonds

About 3,8-dibromocyclohepta[b]pyrrole

3,8-dibromocyclohepta[b]pyrrole (PubChem CID 101157114) has the molecular formula C9H5Br2N and a molecular weight of 286.95 g/mol. Its IUPAC name is 3,8-dibromocyclohepta[b]pyrrole.

Molecular Properties

Compound Name3,8-dibromocyclohepta[b]pyrrole
PubChem CID101157114
Molecular FormulaC9H5Br2N
Molecular Weight286.95 g/mol
Exact Mass284.88
IUPAC Name3,8-dibromocyclohepta[b]pyrrole
SMILESBrc1cnc2c(Br)ccccc1-2
InChIInChI=1S/C9H5Br2N/c10-7-4-2-1-3-6-8(11)5-12-9(6)7/h1-5H
InChIKeyBZTKVLFADVWTJQ-UHFFFAOYSA-N
XLogP3.71
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.95
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,8-dibromocyclohepta[b]pyrrole?
The IUPAC name of 3,8-dibromocyclohepta[b]pyrrole (CID 101157114) is 3,8-dibromocyclohepta[b]pyrrole.
What is the SMILES notation for 3,8-dibromocyclohepta[b]pyrrole?
The canonical SMILES for 3,8-dibromocyclohepta[b]pyrrole is Brc1cnc2c(Br)ccccc1-2.
What is the InChIKey of 3,8-dibromocyclohepta[b]pyrrole?
The InChIKey is BZTKVLFADVWTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Br2N/c10-7-4-2-1-3-6-8(11)5-12-9(6)7/h1-5H.
What are the key properties of 3,8-dibromocyclohepta[b]pyrrole?
3,8-dibromocyclohepta[b]pyrrole has a molecular weight of 286.95 g/mol, XLogP of 3.71, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dibromocyclohepta[b]pyrrole is sourced from PubChem (CID 101157114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).