1-(3-methoxypyrazin-2-yl)octan-1-one

C13H20N2O2 — CID 115797152

IUPAC1-(3-methoxypyrazin-2-yl)octan-1-one
SMILESCCCCCCCC(=O)c1nccnc1OC
InChIInChI=1S/C13H20N2O2/c1-3-4-5-6-7-8-11(16)12-13(17-2)15-10-9-14-12/h9-10H,3-8H2,1-2H3
InChIKeyOXTHSMJMZVJGGX-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.03
Rot. Bonds8

About 1-(3-methoxypyrazin-2-yl)octan-1-one

1-(3-methoxypyrazin-2-yl)octan-1-one (PubChem CID 115797152) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-(3-methoxypyrazin-2-yl)octan-1-one.

Molecular Properties

Compound Name1-(3-methoxypyrazin-2-yl)octan-1-one
PubChem CID115797152
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name1-(3-methoxypyrazin-2-yl)octan-1-one
SMILESCCCCCCCC(=O)c1nccnc1OC
InChIInChI=1S/C13H20N2O2/c1-3-4-5-6-7-8-11(16)12-13(17-2)15-10-9-14-12/h9-10H,3-8H2,1-2H3
InChIKeyOXTHSMJMZVJGGX-UHFFFAOYSA-N
XLogP3.03
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxy-3-pyridinyl)octan-1-one
CID 105086571
1-(3-methoxypyrazin-2-yl)butane-1,3-dione
CID 55262325
1-(3-hydroxy-2-pyridinyl)nonan-1-one
CID 137395419
1-(3-methoxypyrazin-2-yl)-2-(methylamino)ethanone
CID 116553732
1-(3-ethyl-2-pyridinyl)octan-1-one
CID 82730570
2-(tert-butylamino)-1-(3-methoxypyrazin-2-yl)ethanone
CID 116588838
3-methoxypyrazine-2-carboxylic acid
CID 22395692
1-(3,5-dichloro-2-pyridinyl)decan-1-one
CID 79786254
3-methoxypyrazine-2-carboxamide
CID 12571039
1-pyridin-4-ylhexadecan-1-one
CID 102412701
2-decyl-3-methoxypyrazine
CID 528301
2,2-diethoxy-1-(3-methoxypyrazin-2-yl)ethanone
CID 104515007

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypyrazin-2-yl)octan-1-one?
The IUPAC name of 1-(3-methoxypyrazin-2-yl)octan-1-one (CID 115797152) is 1-(3-methoxypyrazin-2-yl)octan-1-one.
What is the SMILES notation for 1-(3-methoxypyrazin-2-yl)octan-1-one?
The canonical SMILES for 1-(3-methoxypyrazin-2-yl)octan-1-one is CCCCCCCC(=O)c1nccnc1OC.
What is the InChIKey of 1-(3-methoxypyrazin-2-yl)octan-1-one?
The InChIKey is OXTHSMJMZVJGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-3-4-5-6-7-8-11(16)12-13(17-2)15-10-9-14-12/h9-10H,3-8H2,1-2H3.
What are the key properties of 1-(3-methoxypyrazin-2-yl)octan-1-one?
1-(3-methoxypyrazin-2-yl)octan-1-one has a molecular weight of 236.31 g/mol, XLogP of 3.03, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypyrazin-2-yl)octan-1-one is sourced from PubChem (CID 115797152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).