2-[2-(bromomethyl)butyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

C12H21BrN2O — CID 82862602

IUPAC2-[2-(bromomethyl)butyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESCCC(CBr)CN1CCN2C(=O)CCC2C1
InChIInChI=1S/C12H21BrN2O/c1-2-10(7-13)8-14-5-6-15-11(9-14)3-4-12(15)16/h10-11H,2-9H2,1H3
InChIKeyKMCYQTFNUXRCPP-UHFFFAOYSA-N
MW289.22 g/mol
LogP1.71
Rot. Bonds4

About 2-[2-(bromomethyl)butyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

2-[2-(bromomethyl)butyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (PubChem CID 82862602) has the molecular formula C12H21BrN2O and a molecular weight of 289.22 g/mol. Its IUPAC name is 2-[2-(bromomethyl)butyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.

Molecular Properties

Compound Name2-[2-(bromomethyl)butyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
PubChem CID82862602
Molecular FormulaC12H21BrN2O
Molecular Weight289.22 g/mol
Exact Mass288.08
IUPAC Name2-[2-(bromomethyl)butyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESCCC(CBr)CN1CCN2C(=O)CCC2C1
InChIInChI=1S/C12H21BrN2O/c1-2-10(7-13)8-14-5-6-15-11(9-14)3-4-12(15)16/h10-11H,2-9H2,1H3
InChIKeyKMCYQTFNUXRCPP-UHFFFAOYSA-N
XLogP1.71
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.22
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[2-(bromomethyl)butyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The IUPAC name of 2-[2-(bromomethyl)butyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (CID 82862602) is 2-[2-(bromomethyl)butyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.
What is the SMILES notation for 2-[2-(bromomethyl)butyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The canonical SMILES for 2-[2-(bromomethyl)butyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is CCC(CBr)CN1CCN2C(=O)CCC2C1.
What is the InChIKey of 2-[2-(bromomethyl)butyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The InChIKey is KMCYQTFNUXRCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN2O/c1-2-10(7-13)8-14-5-6-15-11(9-14)3-4-12(15)16/h10-11H,2-9H2,1H3.
What are the key properties of 2-[2-(bromomethyl)butyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
2-[2-(bromomethyl)butyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one has a molecular weight of 289.22 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)butyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is sourced from PubChem (CID 82862602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).