3-[2-(bromomethyl)azepan-1-yl]-1-ethylpyrazin-2-one

C13H20BrN3O — CID 116638803

IUPAC3-[2-(bromomethyl)azepan-1-yl]-1-ethylpyrazin-2-one
SMILESCCn1ccnc(N2CCCCCC2CBr)c1=O
InChIInChI=1S/C13H20BrN3O/c1-2-16-9-7-15-12(13(16)18)17-8-5-3-4-6-11(17)10-14/h7,9,11H,2-6,8,10H2,1H3
InChIKeyVLUSEPSRMONBRX-UHFFFAOYSA-N
MW314.23 g/mol
LogP2.41
Rot. Bonds3

About 3-[2-(bromomethyl)azepan-1-yl]-1-ethylpyrazin-2-one

3-[2-(bromomethyl)azepan-1-yl]-1-ethylpyrazin-2-one (PubChem CID 116638803) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is 3-[2-(bromomethyl)azepan-1-yl]-1-ethylpyrazin-2-one.

Molecular Properties

Compound Name3-[2-(bromomethyl)azepan-1-yl]-1-ethylpyrazin-2-one
PubChem CID116638803
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC Name3-[2-(bromomethyl)azepan-1-yl]-1-ethylpyrazin-2-one
SMILESCCn1ccnc(N2CCCCCC2CBr)c1=O
InChIInChI=1S/C13H20BrN3O/c1-2-16-9-7-15-12(13(16)18)17-8-5-3-4-6-11(17)10-14/h7,9,11H,2-6,8,10H2,1H3
InChIKeyVLUSEPSRMONBRX-UHFFFAOYSA-N
XLogP2.41
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-[2-(bromomethyl)azepan-1-yl]-1-ethylpyrazin-2-one?
The IUPAC name of 3-[2-(bromomethyl)azepan-1-yl]-1-ethylpyrazin-2-one (CID 116638803) is 3-[2-(bromomethyl)azepan-1-yl]-1-ethylpyrazin-2-one.
What is the SMILES notation for 3-[2-(bromomethyl)azepan-1-yl]-1-ethylpyrazin-2-one?
The canonical SMILES for 3-[2-(bromomethyl)azepan-1-yl]-1-ethylpyrazin-2-one is CCn1ccnc(N2CCCCCC2CBr)c1=O.
What is the InChIKey of 3-[2-(bromomethyl)azepan-1-yl]-1-ethylpyrazin-2-one?
The InChIKey is VLUSEPSRMONBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-2-16-9-7-15-12(13(16)18)17-8-5-3-4-6-11(17)10-14/h7,9,11H,2-6,8,10H2,1H3.
What are the key properties of 3-[2-(bromomethyl)azepan-1-yl]-1-ethylpyrazin-2-one?
3-[2-(bromomethyl)azepan-1-yl]-1-ethylpyrazin-2-one has a molecular weight of 314.23 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(bromomethyl)azepan-1-yl]-1-ethylpyrazin-2-one is sourced from PubChem (CID 116638803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).