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

C12H13BrN2 — CID 87915037

IUPAC(3aR,6aS)-5-(6-bromo-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESBrc1ccc(C2=C[C@H]3CNC[C@H]3C2)cn1
InChIInChI=1S/C12H13BrN2/c13-12-2-1-8(7-15-12)9-3-10-5-14-6-11(10)4-9/h1-3,7,10-11,14H,4-6H2/t10-,11+/m0/s1
InChIKeyDHPGXFKCRLEZRK-WDEREUQCSA-N
MW265.15 g/mol
LogP2.47
Rot. Bonds1

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

(3aR,6aS)-5-(6-bromo-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole (PubChem CID 87915037) has the molecular formula C12H13BrN2 and a molecular weight of 265.15 g/mol. Its IUPAC name is (3aR,6aS)-5-(6-bromo-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-5-(6-bromo-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole
PubChem CID87915037
Molecular FormulaC12H13BrN2
Molecular Weight265.15 g/mol
Exact Mass264.03
IUPAC Name(3aR,6aS)-5-(6-bromo-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESBrc1ccc(C2=C[C@H]3CNC[C@H]3C2)cn1
InChIInChI=1S/C12H13BrN2/c13-12-2-1-8(7-15-12)9-3-10-5-14-6-11(10)4-9/h1-3,7,10-11,14H,4-6H2/t10-,11+/m0/s1
InChIKeyDHPGXFKCRLEZRK-WDEREUQCSA-N
XLogP2.47
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.15
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

(3aR,6aS)-5-(6-bromo-5-methyl-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole
CID 87915320
2-[5-(1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-2-chloro-3-pyridinyl]acetic acid
CID 90880690
(3aR,6aS)-5-(1H-imidazol-5-yl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole
CID 10397296
3-(1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-2,4-diazabicyclo[4.2.0]octa-1,3,5-triene
CID 176868239
(4aS,7aR)-6-(6-bromo-5-methoxy-3-pyridinyl)-2,3,4,4a,7,7a-hexahydro-1H-cyclopenta[c]pyridine
CID 87915412
5-(2-methylpyrazol-3-yl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole
CID 89410005
(3aS,6aR)-5-thiophen-2-yl-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole
CID 90224764
(4aS,8aR)-7-(6-bromo-3-pyridinyl)-1,2,3,4,4a,5,6,8a-octahydroquinoline
CID 87915184
5-[2-(trifluoromethyl)phenyl]-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole
CID 144718375
7-(6-chloro-3-pyridinyl)-3-azabicyclo[3.3.1]non-6-ene
CID 57486336
5-methyl-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole
CID 77305376
2-(6-bromo-3-pyridinyl)pyrimidine
CID 53486981

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-(6-bromo-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole?
The IUPAC name of (3aR,6aS)-5-(6-bromo-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole (CID 87915037) is (3aR,6aS)-5-(6-bromo-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole.
What is the SMILES notation for (3aR,6aS)-5-(6-bromo-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole?
The canonical SMILES for (3aR,6aS)-5-(6-bromo-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole is Brc1ccc(C2=C[C@H]3CNC[C@H]3C2)cn1.
What is the InChIKey of (3aR,6aS)-5-(6-bromo-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole?
The InChIKey is DHPGXFKCRLEZRK-WDEREUQCSA-N. The full InChI is InChI=1S/C12H13BrN2/c13-12-2-1-8(7-15-12)9-3-10-5-14-6-11(10)4-9/h1-3,7,10-11,14H,4-6H2/t10-,11+/m0/s1.
What are the key properties of (3aR,6aS)-5-(6-bromo-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole?
(3aR,6aS)-5-(6-bromo-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole has a molecular weight of 265.15 g/mol, XLogP of 2.47, 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-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole is sourced from PubChem (CID 87915037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).