5-(5-chloro-2-pyridinyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C12H16ClN3 — CID 121185345

IUPAC5-(5-chloro-2-pyridinyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCN1CC2CN(c3ccc(Cl)cn3)CC2C1
InChIInChI=1S/C12H16ClN3/c1-15-5-9-7-16(8-10(9)6-15)12-3-2-11(13)4-14-12/h2-4,9-10H,5-8H2,1H3
InChIKeySXCMHDMZLYLSOF-UHFFFAOYSA-N
MW237.73 g/mol
LogP1.73
Rot. Bonds1

About 5-(5-chloro-2-pyridinyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

5-(5-chloro-2-pyridinyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 121185345) has the molecular formula C12H16ClN3 and a molecular weight of 237.73 g/mol. Its IUPAC name is 5-(5-chloro-2-pyridinyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-(5-chloro-2-pyridinyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID121185345
Molecular FormulaC12H16ClN3
Molecular Weight237.73 g/mol
Exact Mass237.10
IUPAC Name5-(5-chloro-2-pyridinyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCN1CC2CN(c3ccc(Cl)cn3)CC2C1
InChIInChI=1S/C12H16ClN3/c1-15-5-9-7-16(8-10(9)6-15)12-3-2-11(13)4-14-12/h2-4,9-10H,5-8H2,1H3
InChIKeySXCMHDMZLYLSOF-UHFFFAOYSA-N
XLogP1.73
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2-pyridinyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-(5-chloro-2-pyridinyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 121185345) is 5-(5-chloro-2-pyridinyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-(5-chloro-2-pyridinyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-(5-chloro-2-pyridinyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CN1CC2CN(c3ccc(Cl)cn3)CC2C1.
What is the InChIKey of 5-(5-chloro-2-pyridinyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is SXCMHDMZLYLSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3/c1-15-5-9-7-16(8-10(9)6-15)12-3-2-11(13)4-14-12/h2-4,9-10H,5-8H2,1H3.
What are the key properties of 5-(5-chloro-2-pyridinyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
5-(5-chloro-2-pyridinyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 237.73 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-2-pyridinyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 121185345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).