1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-bromobutan-1-one

C11H19BrN2O — CID 62855966

IUPAC1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-bromobutan-1-one
SMILESCCC(Br)C(=O)N1CCN2CCCC2C1
InChIInChI=1S/C11H19BrN2O/c1-2-10(12)11(15)14-7-6-13-5-3-4-9(13)8-14/h9-10H,2-8H2,1H3
InChIKeyNDEDSOBHOUOTLZ-UHFFFAOYSA-N
MW275.19 g/mol
LogP1.47
Rot. Bonds2

About 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-bromobutan-1-one

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-bromobutan-1-one (PubChem CID 62855966) has the molecular formula C11H19BrN2O and a molecular weight of 275.19 g/mol. Its IUPAC name is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-bromobutan-1-one.

Molecular Properties

Compound Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-bromobutan-1-one
PubChem CID62855966
Molecular FormulaC11H19BrN2O
Molecular Weight275.19 g/mol
Exact Mass274.07
IUPAC Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-bromobutan-1-one
SMILESCCC(Br)C(=O)N1CCN2CCCC2C1
InChIInChI=1S/C11H19BrN2O/c1-2-10(12)11(15)14-7-6-13-5-3-4-9(13)8-14/h9-10H,2-8H2,1H3
InChIKeyNDEDSOBHOUOTLZ-UHFFFAOYSA-N
XLogP1.47
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.19
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 25219711
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Frequently Asked Questions

What is the IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-bromobutan-1-one?
The IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-bromobutan-1-one (CID 62855966) is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-bromobutan-1-one.
What is the SMILES notation for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-bromobutan-1-one?
The canonical SMILES for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-bromobutan-1-one is CCC(Br)C(=O)N1CCN2CCCC2C1.
What is the InChIKey of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-bromobutan-1-one?
The InChIKey is NDEDSOBHOUOTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrN2O/c1-2-10(12)11(15)14-7-6-13-5-3-4-9(13)8-14/h9-10H,2-8H2,1H3.
What are the key properties of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-bromobutan-1-one?
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-bromobutan-1-one has a molecular weight of 275.19 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-bromobutan-1-one is sourced from PubChem (CID 62855966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).