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

C12H12Cl2N2 — CID 87915525

IUPAC(3aS,6aS)-4-(5,6-dichloro-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESClc1cc(C2=CC[C@@H]3CNC[C@H]23)cnc1Cl
InChIInChI=1S/C12H12Cl2N2/c13-11-3-8(5-16-12(11)14)9-2-1-7-4-15-6-10(7)9/h2-3,5,7,10,15H,1,4,6H2/t7-,10+/m1/s1
InChIKeyHSDYIYATFXJCHY-XCBNKYQSSA-N
MW255.15 g/mol
LogP3.01
Rot. Bonds1

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

(3aS,6aS)-4-(5,6-dichloro-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole (PubChem CID 87915525) has the molecular formula C12H12Cl2N2 and a molecular weight of 255.15 g/mol. Its IUPAC name is (3aS,6aS)-4-(5,6-dichloro-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-4-(5,6-dichloro-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole
PubChem CID87915525
Molecular FormulaC12H12Cl2N2
Molecular Weight255.15 g/mol
Exact Mass254.04
IUPAC Name(3aS,6aS)-4-(5,6-dichloro-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESClc1cc(C2=CC[C@@H]3CNC[C@H]23)cnc1Cl
InChIInChI=1S/C12H12Cl2N2/c13-11-3-8(5-16-12(11)14)9-2-1-7-4-15-6-10(7)9/h2-3,5,7,10,15H,1,4,6H2/t7-,10+/m1/s1
InChIKeyHSDYIYATFXJCHY-XCBNKYQSSA-N
XLogP3.01
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.15
LogP ≤ 53.01
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 (3aS,6aS)-4-(5,6-dichloro-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole?
The IUPAC name of (3aS,6aS)-4-(5,6-dichloro-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole (CID 87915525) is (3aS,6aS)-4-(5,6-dichloro-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole.
What is the SMILES notation for (3aS,6aS)-4-(5,6-dichloro-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole?
The canonical SMILES for (3aS,6aS)-4-(5,6-dichloro-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole is Clc1cc(C2=CC[C@@H]3CNC[C@H]23)cnc1Cl.
What is the InChIKey of (3aS,6aS)-4-(5,6-dichloro-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole?
The InChIKey is HSDYIYATFXJCHY-XCBNKYQSSA-N. The full InChI is InChI=1S/C12H12Cl2N2/c13-11-3-8(5-16-12(11)14)9-2-1-7-4-15-6-10(7)9/h2-3,5,7,10,15H,1,4,6H2/t7-,10+/m1/s1.
What are the key properties of (3aS,6aS)-4-(5,6-dichloro-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole?
(3aS,6aS)-4-(5,6-dichloro-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole has a molecular weight of 255.15 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-4-(5,6-dichloro-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole is sourced from PubChem (CID 87915525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).