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

C14H20ClN3 — CID 66241922

IUPAC5-[(6-chloro-3-pyridinyl)methyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC1(C)C2CNCC2CN1Cc1ccc(Cl)nc1
InChIInChI=1S/C14H20ClN3/c1-14(2)12-7-16-6-11(12)9-18(14)8-10-3-4-13(15)17-5-10/h3-5,11-12,16H,6-9H2,1-2H3
InChIKeyJLGSHGDJCXYHFQ-UHFFFAOYSA-N
MW265.79 g/mol
LogP2.16
Rot. Bonds2

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

5-[(6-chloro-3-pyridinyl)methyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 66241922) has the molecular formula C14H20ClN3 and a molecular weight of 265.79 g/mol. Its IUPAC name is 5-[(6-chloro-3-pyridinyl)methyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-[(6-chloro-3-pyridinyl)methyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID66241922
Molecular FormulaC14H20ClN3
Molecular Weight265.79 g/mol
Exact Mass265.13
IUPAC Name5-[(6-chloro-3-pyridinyl)methyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC1(C)C2CNCC2CN1Cc1ccc(Cl)nc1
InChIInChI=1S/C14H20ClN3/c1-14(2)12-7-16-6-11(12)9-18(14)8-10-3-4-13(15)17-5-10/h3-5,11-12,16H,6-9H2,1-2H3
InChIKeyJLGSHGDJCXYHFQ-UHFFFAOYSA-N
XLogP2.16
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.79
LogP ≤ 52.16
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-[(6-chloro-3-pyridinyl)methyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-[(6-chloro-3-pyridinyl)methyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 66241922) is 5-[(6-chloro-3-pyridinyl)methyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-[(6-chloro-3-pyridinyl)methyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-[(6-chloro-3-pyridinyl)methyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CC1(C)C2CNCC2CN1Cc1ccc(Cl)nc1.
What is the InChIKey of 5-[(6-chloro-3-pyridinyl)methyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is JLGSHGDJCXYHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3/c1-14(2)12-7-16-6-11(12)9-18(14)8-10-3-4-13(15)17-5-10/h3-5,11-12,16H,6-9H2,1-2H3.
What are the key properties of 5-[(6-chloro-3-pyridinyl)methyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
5-[(6-chloro-3-pyridinyl)methyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 265.79 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-chloro-3-pyridinyl)methyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66241922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).