3-chloro-1-[2-(3-methylbutoxy)ethyl]pyrazin-2-one

C11H17ClN2O2 — CID 114561680

IUPAC3-chloro-1-[2-(3-methylbutoxy)ethyl]pyrazin-2-one
SMILESCC(C)CCOCCn1ccnc(Cl)c1=O
InChIInChI=1S/C11H17ClN2O2/c1-9(2)3-7-16-8-6-14-5-4-13-10(12)11(14)15/h4-5,9H,3,6-8H2,1-2H3
InChIKeyFHNUHEWOHJIGHP-UHFFFAOYSA-N
MW244.72 g/mol
LogP1.96
Rot. Bonds6

About 3-chloro-1-[2-(3-methylbutoxy)ethyl]pyrazin-2-one

3-chloro-1-[2-(3-methylbutoxy)ethyl]pyrazin-2-one (PubChem CID 114561680) has the molecular formula C11H17ClN2O2 and a molecular weight of 244.72 g/mol. Its IUPAC name is 3-chloro-1-[2-(3-methylbutoxy)ethyl]pyrazin-2-one.

Molecular Properties

Compound Name3-chloro-1-[2-(3-methylbutoxy)ethyl]pyrazin-2-one
PubChem CID114561680
Molecular FormulaC11H17ClN2O2
Molecular Weight244.72 g/mol
Exact Mass244.10
IUPAC Name3-chloro-1-[2-(3-methylbutoxy)ethyl]pyrazin-2-one
SMILESCC(C)CCOCCn1ccnc(Cl)c1=O
InChIInChI=1S/C11H17ClN2O2/c1-9(2)3-7-16-8-6-14-5-4-13-10(12)11(14)15/h4-5,9H,3,6-8H2,1-2H3
InChIKeyFHNUHEWOHJIGHP-UHFFFAOYSA-N
XLogP1.96
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.72
LogP ≤ 51.96
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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[2-(3-methylbutoxy)ethyl]pyrazin-2-one?
The IUPAC name of 3-chloro-1-[2-(3-methylbutoxy)ethyl]pyrazin-2-one (CID 114561680) is 3-chloro-1-[2-(3-methylbutoxy)ethyl]pyrazin-2-one.
What is the SMILES notation for 3-chloro-1-[2-(3-methylbutoxy)ethyl]pyrazin-2-one?
The canonical SMILES for 3-chloro-1-[2-(3-methylbutoxy)ethyl]pyrazin-2-one is CC(C)CCOCCn1ccnc(Cl)c1=O.
What is the InChIKey of 3-chloro-1-[2-(3-methylbutoxy)ethyl]pyrazin-2-one?
The InChIKey is FHNUHEWOHJIGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O2/c1-9(2)3-7-16-8-6-14-5-4-13-10(12)11(14)15/h4-5,9H,3,6-8H2,1-2H3.
What are the key properties of 3-chloro-1-[2-(3-methylbutoxy)ethyl]pyrazin-2-one?
3-chloro-1-[2-(3-methylbutoxy)ethyl]pyrazin-2-one has a molecular weight of 244.72 g/mol, XLogP of 1.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[2-(3-methylbutoxy)ethyl]pyrazin-2-one is sourced from PubChem (CID 114561680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).