(3aR,6aS)-5-(6-bromo-5-methyl-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole

C13H15BrN2 — CID 87915320

IUPAC(3aR,6aS)-5-(6-bromo-5-methyl-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESCc1cc(C2=C[C@H]3CNC[C@H]3C2)cnc1Br
InChIInChI=1S/C13H15BrN2/c1-8-2-10(7-16-13(8)14)9-3-11-5-15-6-12(11)4-9/h2-3,7,11-12,15H,4-6H2,1H3/t11-,12+/m0/s1
InChIKeyAOLDWBZHCSAUHO-NWDGAFQWSA-N
MW279.18 g/mol
LogP2.78
Rot. Bonds1

About (3aR,6aS)-5-(6-bromo-5-methyl-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole

(3aR,6aS)-5-(6-bromo-5-methyl-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole (PubChem CID 87915320) has the molecular formula C13H15BrN2 and a molecular weight of 279.18 g/mol. Its IUPAC name is (3aR,6aS)-5-(6-bromo-5-methyl-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-5-(6-bromo-5-methyl-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole
PubChem CID87915320
Molecular FormulaC13H15BrN2
Molecular Weight279.18 g/mol
Exact Mass278.04
IUPAC Name(3aR,6aS)-5-(6-bromo-5-methyl-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESCc1cc(C2=C[C@H]3CNC[C@H]3C2)cnc1Br
InChIInChI=1S/C13H15BrN2/c1-8-2-10(7-16-13(8)14)9-3-11-5-15-6-12(11)4-9/h2-3,7,11-12,15H,4-6H2,1H3/t11-,12+/m0/s1
InChIKeyAOLDWBZHCSAUHO-NWDGAFQWSA-N
XLogP2.78
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.18
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-(6-bromo-5-methyl-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole?
The IUPAC name of (3aR,6aS)-5-(6-bromo-5-methyl-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole (CID 87915320) is (3aR,6aS)-5-(6-bromo-5-methyl-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole.
What is the SMILES notation for (3aR,6aS)-5-(6-bromo-5-methyl-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole?
The canonical SMILES for (3aR,6aS)-5-(6-bromo-5-methyl-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole is Cc1cc(C2=C[C@H]3CNC[C@H]3C2)cnc1Br.
What is the InChIKey of (3aR,6aS)-5-(6-bromo-5-methyl-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole?
The InChIKey is AOLDWBZHCSAUHO-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H15BrN2/c1-8-2-10(7-16-13(8)14)9-3-11-5-15-6-12(11)4-9/h2-3,7,11-12,15H,4-6H2,1H3/t11-,12+/m0/s1.
What are the key properties of (3aR,6aS)-5-(6-bromo-5-methyl-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole?
(3aR,6aS)-5-(6-bromo-5-methyl-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole has a molecular weight of 279.18 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-(6-bromo-5-methyl-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole is sourced from PubChem (CID 87915320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).