3-[2-(chloromethyl)azepan-1-yl]-1-methylpyrazin-2-one

C12H18ClN3O — CID 116638887

IUPAC3-[2-(chloromethyl)azepan-1-yl]-1-methylpyrazin-2-one
SMILESCn1ccnc(N2CCCCCC2CCl)c1=O
InChIInChI=1S/C12H18ClN3O/c1-15-8-6-14-11(12(15)17)16-7-4-2-3-5-10(16)9-13/h6,8,10H,2-5,7,9H2,1H3
InChIKeySSRNMUPHBXEYFA-UHFFFAOYSA-N
MW255.75 g/mol
LogP1.77
Rot. Bonds2

About 3-[2-(chloromethyl)azepan-1-yl]-1-methylpyrazin-2-one

3-[2-(chloromethyl)azepan-1-yl]-1-methylpyrazin-2-one (PubChem CID 116638887) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is 3-[2-(chloromethyl)azepan-1-yl]-1-methylpyrazin-2-one.

Molecular Properties

Compound Name3-[2-(chloromethyl)azepan-1-yl]-1-methylpyrazin-2-one
PubChem CID116638887
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC Name3-[2-(chloromethyl)azepan-1-yl]-1-methylpyrazin-2-one
SMILESCn1ccnc(N2CCCCCC2CCl)c1=O
InChIInChI=1S/C12H18ClN3O/c1-15-8-6-14-11(12(15)17)16-7-4-2-3-5-10(16)9-13/h6,8,10H,2-5,7,9H2,1H3
InChIKeySSRNMUPHBXEYFA-UHFFFAOYSA-N
XLogP1.77
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 51.77
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-(chloromethyl)azepan-1-yl]-1-methylpyrazin-2-one?
The IUPAC name of 3-[2-(chloromethyl)azepan-1-yl]-1-methylpyrazin-2-one (CID 116638887) is 3-[2-(chloromethyl)azepan-1-yl]-1-methylpyrazin-2-one.
What is the SMILES notation for 3-[2-(chloromethyl)azepan-1-yl]-1-methylpyrazin-2-one?
The canonical SMILES for 3-[2-(chloromethyl)azepan-1-yl]-1-methylpyrazin-2-one is Cn1ccnc(N2CCCCCC2CCl)c1=O.
What is the InChIKey of 3-[2-(chloromethyl)azepan-1-yl]-1-methylpyrazin-2-one?
The InChIKey is SSRNMUPHBXEYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c1-15-8-6-14-11(12(15)17)16-7-4-2-3-5-10(16)9-13/h6,8,10H,2-5,7,9H2,1H3.
What are the key properties of 3-[2-(chloromethyl)azepan-1-yl]-1-methylpyrazin-2-one?
3-[2-(chloromethyl)azepan-1-yl]-1-methylpyrazin-2-one has a molecular weight of 255.75 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(chloromethyl)azepan-1-yl]-1-methylpyrazin-2-one is sourced from PubChem (CID 116638887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).