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

C14H25BrN2O — CID 82863298

IUPAC2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESCC(C)(C)C(CBr)CN1CCN2C(=O)CCC2C1
InChIInChI=1S/C14H25BrN2O/c1-14(2,3)11(8-15)9-16-6-7-17-12(10-16)4-5-13(17)18/h11-12H,4-10H2,1-3H3
InChIKeyOBBAVTAIKDDMAQ-UHFFFAOYSA-N
MW317.27 g/mol
LogP2.35
Rot. Bonds3

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

2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (PubChem CID 82863298) has the molecular formula C14H25BrN2O and a molecular weight of 317.27 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.

Molecular Properties

Compound Name2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
PubChem CID82863298
Molecular FormulaC14H25BrN2O
Molecular Weight317.27 g/mol
Exact Mass316.12
IUPAC Name2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESCC(C)(C)C(CBr)CN1CCN2C(=O)CCC2C1
InChIInChI=1S/C14H25BrN2O/c1-14(2,3)11(8-15)9-16-6-7-17-12(10-16)4-5-13(17)18/h11-12H,4-10H2,1-3H3
InChIKeyOBBAVTAIKDDMAQ-UHFFFAOYSA-N
XLogP2.35
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 52.35
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)-3,3-dimethylbutyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The IUPAC name of 2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (CID 82863298) is 2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.
What is the SMILES notation for 2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The canonical SMILES for 2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is CC(C)(C)C(CBr)CN1CCN2C(=O)CCC2C1.
What is the InChIKey of 2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The InChIKey is OBBAVTAIKDDMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25BrN2O/c1-14(2,3)11(8-15)9-16-6-7-17-12(10-16)4-5-13(17)18/h11-12H,4-10H2,1-3H3.
What are the key properties of 2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one has a molecular weight of 317.27 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is sourced from PubChem (CID 82863298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).