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

C12H15Cl2N3 — CID 106994934

IUPAC5-[(2,6-dichloro-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESClc1ccc(CN2CC3CNCC3C2)c(Cl)n1
InChIInChI=1S/C12H15Cl2N3/c13-11-2-1-8(12(14)16-11)5-17-6-9-3-15-4-10(9)7-17/h1-2,9-10,15H,3-7H2
InChIKeyVXHQPVKLPDBRKT-UHFFFAOYSA-N
MW272.18 g/mol
LogP2.04
Rot. Bonds2

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

5-[(2,6-dichloro-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 106994934) has the molecular formula C12H15Cl2N3 and a molecular weight of 272.18 g/mol. Its IUPAC name is 5-[(2,6-dichloro-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-[(2,6-dichloro-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID106994934
Molecular FormulaC12H15Cl2N3
Molecular Weight272.18 g/mol
Exact Mass271.06
IUPAC Name5-[(2,6-dichloro-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESClc1ccc(CN2CC3CNCC3C2)c(Cl)n1
InChIInChI=1S/C12H15Cl2N3/c13-11-2-1-8(12(14)16-11)5-17-6-9-3-15-4-10(9)7-17/h1-2,9-10,15H,3-7H2
InChIKeyVXHQPVKLPDBRKT-UHFFFAOYSA-N
XLogP2.04
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.18
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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Related Compounds

5-[(2,4-dichlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 60917507
(3aR,6aS)-5-[(2-chlorothiophen-3-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120846052
(3R)-1-[(2,6-dichloro-3-pyridinyl)methyl]pyrrolidin-3-amine
CID 106994957
1-[(2,6-dichloro-3-pyridinyl)methyl]piperidin-4-ol
CID 106993424
4-[(2,6-dichloro-3-pyridinyl)methyl]morpholine-2-carbonitrile
CID 106993855
[1-[(2,6-dichloro-3-pyridinyl)methyl]piperidin-4-yl]methanol
CID 106993477
8-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-chloroquinoline;hydrochloride
CID 120661005
(3aS,6aR)-5-[(2,6-dichlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 114042182
4-[(2,6-dichloro-3-pyridinyl)methyl]-1,4-diazepan-2-one
CID 106993818
2,6-dichloro-3-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]pyridine
CID 106993757
2,6-dichloro-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyridine
CID 106993824
3-cyclopropyl-1-[(2,6-dichloro-3-pyridinyl)methyl]azetidin-3-ol
CID 106995046

Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-dichloro-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-[(2,6-dichloro-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 106994934) is 5-[(2,6-dichloro-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-[(2,6-dichloro-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-[(2,6-dichloro-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is Clc1ccc(CN2CC3CNCC3C2)c(Cl)n1.
What is the InChIKey of 5-[(2,6-dichloro-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is VXHQPVKLPDBRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2N3/c13-11-2-1-8(12(14)16-11)5-17-6-9-3-15-4-10(9)7-17/h1-2,9-10,15H,3-7H2.
What are the key properties of 5-[(2,6-dichloro-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-[(2,6-dichloro-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 272.18 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-dichloro-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 106994934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).