2-(5-bromo-2-pyridinyl)-5-methylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole

C13H15BrN2 — CID 155296393

IUPAC2-(5-bromo-2-pyridinyl)-5-methylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESC=C1CC2CN(c3ccc(Br)cn3)CC2C1
InChIInChI=1S/C13H15BrN2/c1-9-4-10-7-16(8-11(10)5-9)13-3-2-12(14)6-15-13/h2-3,6,10-11H,1,4-5,7-8H2
InChIKeyYCKWWIPUXAHXDP-UHFFFAOYSA-N
MW279.18 g/mol
LogP3.25
Rot. Bonds1

About 2-(5-bromo-2-pyridinyl)-5-methylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole

2-(5-bromo-2-pyridinyl)-5-methylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole (PubChem CID 155296393) has the molecular formula C13H15BrN2 and a molecular weight of 279.18 g/mol. Its IUPAC name is 2-(5-bromo-2-pyridinyl)-5-methylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole.

Molecular Properties

Compound Name2-(5-bromo-2-pyridinyl)-5-methylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole
PubChem CID155296393
Molecular FormulaC13H15BrN2
Molecular Weight279.18 g/mol
Exact Mass278.04
IUPAC Name2-(5-bromo-2-pyridinyl)-5-methylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESC=C1CC2CN(c3ccc(Br)cn3)CC2C1
InChIInChI=1S/C13H15BrN2/c1-9-4-10-7-16(8-11(10)5-9)13-3-2-12(14)6-15-13/h2-3,6,10-11H,1,4-5,7-8H2
InChIKeyYCKWWIPUXAHXDP-UHFFFAOYSA-N
XLogP3.25
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.18
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-pyridinyl)-5-methylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole?
The IUPAC name of 2-(5-bromo-2-pyridinyl)-5-methylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole (CID 155296393) is 2-(5-bromo-2-pyridinyl)-5-methylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole.
What is the SMILES notation for 2-(5-bromo-2-pyridinyl)-5-methylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole?
The canonical SMILES for 2-(5-bromo-2-pyridinyl)-5-methylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole is C=C1CC2CN(c3ccc(Br)cn3)CC2C1.
What is the InChIKey of 2-(5-bromo-2-pyridinyl)-5-methylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole?
The InChIKey is YCKWWIPUXAHXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2/c1-9-4-10-7-16(8-11(10)5-9)13-3-2-12(14)6-15-13/h2-3,6,10-11H,1,4-5,7-8H2.
What are the key properties of 2-(5-bromo-2-pyridinyl)-5-methylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole?
2-(5-bromo-2-pyridinyl)-5-methylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole has a molecular weight of 279.18 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-pyridinyl)-5-methylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole is sourced from PubChem (CID 155296393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).