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

C13H18ClN3 — CID 79841510

IUPAC5-(3-chloro-4-pyridinyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCC1C2CNCC2CN1c1ccncc1Cl
InChIInChI=1S/C13H18ClN3/c1-2-12-10-6-16-5-9(10)8-17(12)13-3-4-15-7-11(13)14/h3-4,7,9-10,12,16H,2,5-6,8H2,1H3
InChIKeyPFJRPFKLNXZQDC-UHFFFAOYSA-N
MW251.76 g/mol
LogP2.17
Rot. Bonds2

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

5-(3-chloro-4-pyridinyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 79841510) has the molecular formula C13H18ClN3 and a molecular weight of 251.76 g/mol. Its IUPAC name is 5-(3-chloro-4-pyridinyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-(3-chloro-4-pyridinyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID79841510
Molecular FormulaC13H18ClN3
Molecular Weight251.76 g/mol
Exact Mass251.12
IUPAC Name5-(3-chloro-4-pyridinyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCC1C2CNCC2CN1c1ccncc1Cl
InChIInChI=1S/C13H18ClN3/c1-2-12-10-6-16-5-9(10)8-17(12)13-3-4-15-7-11(13)14/h3-4,7,9-10,12,16H,2,5-6,8H2,1H3
InChIKeyPFJRPFKLNXZQDC-UHFFFAOYSA-N
XLogP2.17
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-pyridinyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-(3-chloro-4-pyridinyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 79841510) is 5-(3-chloro-4-pyridinyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-(3-chloro-4-pyridinyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-(3-chloro-4-pyridinyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CCC1C2CNCC2CN1c1ccncc1Cl.
What is the InChIKey of 5-(3-chloro-4-pyridinyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is PFJRPFKLNXZQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3/c1-2-12-10-6-16-5-9(10)8-17(12)13-3-4-15-7-11(13)14/h3-4,7,9-10,12,16H,2,5-6,8H2,1H3.
What are the key properties of 5-(3-chloro-4-pyridinyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-(3-chloro-4-pyridinyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 251.76 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-pyridinyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 79841510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).