2-[5-chloro-6-(chloromethyl)-2-pyridinyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C13H17Cl2N3 — CID 79943277

IUPAC2-[5-chloro-6-(chloromethyl)-2-pyridinyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESClCc1nc(N2CCN3CCCC3C2)ccc1Cl
InChIInChI=1S/C13H17Cl2N3/c14-8-12-11(15)3-4-13(16-12)18-7-6-17-5-1-2-10(17)9-18/h3-4,10H,1-2,5-9H2
InChIKeyLWZPDSFFBSVKMB-UHFFFAOYSA-N
MW286.21 g/mol
LogP2.76
Rot. Bonds2

About 2-[5-chloro-6-(chloromethyl)-2-pyridinyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

2-[5-chloro-6-(chloromethyl)-2-pyridinyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 79943277) has the molecular formula C13H17Cl2N3 and a molecular weight of 286.21 g/mol. Its IUPAC name is 2-[5-chloro-6-(chloromethyl)-2-pyridinyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name2-[5-chloro-6-(chloromethyl)-2-pyridinyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID79943277
Molecular FormulaC13H17Cl2N3
Molecular Weight286.21 g/mol
Exact Mass285.08
IUPAC Name2-[5-chloro-6-(chloromethyl)-2-pyridinyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESClCc1nc(N2CCN3CCCC3C2)ccc1Cl
InChIInChI=1S/C13H17Cl2N3/c14-8-12-11(15)3-4-13(16-12)18-7-6-17-5-1-2-10(17)9-18/h3-4,10H,1-2,5-9H2
InChIKeyLWZPDSFFBSVKMB-UHFFFAOYSA-N
XLogP2.76
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-6-(chloromethyl)-2-pyridinyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of 2-[5-chloro-6-(chloromethyl)-2-pyridinyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 79943277) is 2-[5-chloro-6-(chloromethyl)-2-pyridinyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for 2-[5-chloro-6-(chloromethyl)-2-pyridinyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for 2-[5-chloro-6-(chloromethyl)-2-pyridinyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is ClCc1nc(N2CCN3CCCC3C2)ccc1Cl.
What is the InChIKey of 2-[5-chloro-6-(chloromethyl)-2-pyridinyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is LWZPDSFFBSVKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2N3/c14-8-12-11(15)3-4-13(16-12)18-7-6-17-5-1-2-10(17)9-18/h3-4,10H,1-2,5-9H2.
What are the key properties of 2-[5-chloro-6-(chloromethyl)-2-pyridinyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
2-[5-chloro-6-(chloromethyl)-2-pyridinyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 286.21 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-6-(chloromethyl)-2-pyridinyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 79943277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).