2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-5-bromo-1-methylbenzimidazole

C15H18BrN3 — CID 102892556

IUPAC2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-5-bromo-1-methylbenzimidazole
SMILESCn1c(C2NCC3CCCC32)nc2cc(Br)ccc21
InChIInChI=1S/C15H18BrN3/c1-19-13-6-5-10(16)7-12(13)18-15(19)14-11-4-2-3-9(11)8-17-14/h5-7,9,11,14,17H,2-4,8H2,1H3
InChIKeyBTZVKYYBEDYURB-UHFFFAOYSA-N
MW320.23 g/mol
LogP3.40
Rot. Bonds1

About 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-5-bromo-1-methylbenzimidazole

2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-5-bromo-1-methylbenzimidazole (PubChem CID 102892556) has the molecular formula C15H18BrN3 and a molecular weight of 320.23 g/mol. Its IUPAC name is 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-5-bromo-1-methylbenzimidazole.

Molecular Properties

Compound Name2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-5-bromo-1-methylbenzimidazole
PubChem CID102892556
Molecular FormulaC15H18BrN3
Molecular Weight320.23 g/mol
Exact Mass319.07
IUPAC Name2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-5-bromo-1-methylbenzimidazole
SMILESCn1c(C2NCC3CCCC32)nc2cc(Br)ccc21
InChIInChI=1S/C15H18BrN3/c1-19-13-6-5-10(16)7-12(13)18-15(19)14-11-4-2-3-9(11)8-17-14/h5-7,9,11,14,17H,2-4,8H2,1H3
InChIKeyBTZVKYYBEDYURB-UHFFFAOYSA-N
XLogP3.40
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-5-bromo-1-methylbenzimidazole?
The IUPAC name of 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-5-bromo-1-methylbenzimidazole (CID 102892556) is 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-5-bromo-1-methylbenzimidazole.
What is the SMILES notation for 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-5-bromo-1-methylbenzimidazole?
The canonical SMILES for 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-5-bromo-1-methylbenzimidazole is Cn1c(C2NCC3CCCC32)nc2cc(Br)ccc21.
What is the InChIKey of 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-5-bromo-1-methylbenzimidazole?
The InChIKey is BTZVKYYBEDYURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3/c1-19-13-6-5-10(16)7-12(13)18-15(19)14-11-4-2-3-9(11)8-17-14/h5-7,9,11,14,17H,2-4,8H2,1H3.
What are the key properties of 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-5-bromo-1-methylbenzimidazole?
2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-5-bromo-1-methylbenzimidazole has a molecular weight of 320.23 g/mol, XLogP of 3.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-5-bromo-1-methylbenzimidazole is sourced from PubChem (CID 102892556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).