5-(5,6-dichloro-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C11H13Cl2N3 — CID 22646960

IUPAC5-(5,6-dichloro-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESClc1cc(N2CC3CNCC3C2)cnc1Cl
InChIInChI=1S/C11H13Cl2N3/c12-10-1-9(4-15-11(10)13)16-5-7-2-14-3-8(7)6-16/h1,4,7-8,14H,2-3,5-6H2
InChIKeyCWUSSMOAVKKWJU-UHFFFAOYSA-N
MW258.15 g/mol
LogP2.04
Rot. Bonds1

About 5-(5,6-dichloro-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

5-(5,6-dichloro-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 22646960) has the molecular formula C11H13Cl2N3 and a molecular weight of 258.15 g/mol. Its IUPAC name is 5-(5,6-dichloro-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-(5,6-dichloro-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID22646960
Molecular FormulaC11H13Cl2N3
Molecular Weight258.15 g/mol
Exact Mass257.05
IUPAC Name5-(5,6-dichloro-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESClc1cc(N2CC3CNCC3C2)cnc1Cl
InChIInChI=1S/C11H13Cl2N3/c12-10-1-9(4-15-11(10)13)16-5-7-2-14-3-8(7)6-16/h1,4,7-8,14H,2-3,5-6H2
InChIKeyCWUSSMOAVKKWJU-UHFFFAOYSA-N
XLogP2.04
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.15
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-(5,6-dichloro-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-(5,6-dichloro-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 22646960) is 5-(5,6-dichloro-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-(5,6-dichloro-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-(5,6-dichloro-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is Clc1cc(N2CC3CNCC3C2)cnc1Cl.
What is the InChIKey of 5-(5,6-dichloro-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is CWUSSMOAVKKWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2N3/c12-10-1-9(4-15-11(10)13)16-5-7-2-14-3-8(7)6-16/h1,4,7-8,14H,2-3,5-6H2.
What are the key properties of 5-(5,6-dichloro-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-(5,6-dichloro-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 258.15 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,6-dichloro-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 22646960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).