3-(chloromethyl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine

C8H15ClN2 — CID 130774969

IUPAC3-(chloromethyl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine
SMILESClCC1CN2CCCC2CN1
InChIInChI=1S/C8H15ClN2/c9-4-7-6-11-3-1-2-8(11)5-10-7/h7-8,10H,1-6H2
InChIKeyQSWYRFSAYIQXJJ-UHFFFAOYSA-N
MW174.67 g/mol
LogP0.66
Rot. Bonds1

About 3-(chloromethyl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine

3-(chloromethyl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine (PubChem CID 130774969) has the molecular formula C8H15ClN2 and a molecular weight of 174.67 g/mol. Its IUPAC name is 3-(chloromethyl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name3-(chloromethyl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine
PubChem CID130774969
Molecular FormulaC8H15ClN2
Molecular Weight174.67 g/mol
Exact Mass174.09
IUPAC Name3-(chloromethyl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine
SMILESClCC1CN2CCCC2CN1
InChIInChI=1S/C8H15ClN2/c9-4-7-6-11-3-1-2-8(11)5-10-7/h7-8,10H,1-6H2
InChIKeyQSWYRFSAYIQXJJ-UHFFFAOYSA-N
XLogP0.66
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.67
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(8aS)-3-ethyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine
CID 166931143
1-(1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-3-yl)propan-2-one
CID 82407616
(3S)-3-tert-butyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine
CID 66523127
(3S,8aR)-3-(2,3-dihydroindol-1-ylmethyl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine
CID 66972661
(8aR)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid
CID 66927099
[(7R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]thiazin-7-yl]methanol
CID 130921167
[(3S)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrazino[1,2-a]pyrazin-3-yl]methanol
CID 59215758
(3R)-3-(chloromethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
CID 138550760
methyl (3R,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-3-carboxylate
CID 10583633
3-(methoxymethyl)-1-(6-methylpiperidin-3-yl)piperidine
CID 106587151
4-(1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-3-yl)-5-methyl-1,2-oxazole
CID 112716869
1-azabicyclo[3.1.0]hexane;3-azabicyclo[3.1.0]hexane
CID 87765664

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine?
The IUPAC name of 3-(chloromethyl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine (CID 130774969) is 3-(chloromethyl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine.
What is the SMILES notation for 3-(chloromethyl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine?
The canonical SMILES for 3-(chloromethyl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine is ClCC1CN2CCCC2CN1.
What is the InChIKey of 3-(chloromethyl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine?
The InChIKey is QSWYRFSAYIQXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClN2/c9-4-7-6-11-3-1-2-8(11)5-10-7/h7-8,10H,1-6H2.
What are the key properties of 3-(chloromethyl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine?
3-(chloromethyl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine has a molecular weight of 174.67 g/mol, XLogP of 0.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 130774969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).