3-chloro-1-(3-hydroxybutyl)pyrazin-2-one

C8H11ClN2O2 — CID 114561699

IUPAC3-chloro-1-(3-hydroxybutyl)pyrazin-2-one
SMILESCC(O)CCn1ccnc(Cl)c1=O
InChIInChI=1S/C8H11ClN2O2/c1-6(12)2-4-11-5-3-10-7(9)8(11)13/h3,5-6,12H,2,4H2,1H3
InChIKeyFNZJPQBWHCYEKW-UHFFFAOYSA-N
MW202.64 g/mol
LogP0.67
Rot. Bonds3

About 3-chloro-1-(3-hydroxybutyl)pyrazin-2-one

3-chloro-1-(3-hydroxybutyl)pyrazin-2-one (PubChem CID 114561699) has the molecular formula C8H11ClN2O2 and a molecular weight of 202.64 g/mol. Its IUPAC name is 3-chloro-1-(3-hydroxybutyl)pyrazin-2-one.

Molecular Properties

Compound Name3-chloro-1-(3-hydroxybutyl)pyrazin-2-one
PubChem CID114561699
Molecular FormulaC8H11ClN2O2
Molecular Weight202.64 g/mol
Exact Mass202.05
IUPAC Name3-chloro-1-(3-hydroxybutyl)pyrazin-2-one
SMILESCC(O)CCn1ccnc(Cl)c1=O
InChIInChI=1S/C8H11ClN2O2/c1-6(12)2-4-11-5-3-10-7(9)8(11)13/h3,5-6,12H,2,4H2,1H3
InChIKeyFNZJPQBWHCYEKW-UHFFFAOYSA-N
XLogP0.67
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.64
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(3-hydroxybutyl)pyrazin-2-one?
The IUPAC name of 3-chloro-1-(3-hydroxybutyl)pyrazin-2-one (CID 114561699) is 3-chloro-1-(3-hydroxybutyl)pyrazin-2-one.
What is the SMILES notation for 3-chloro-1-(3-hydroxybutyl)pyrazin-2-one?
The canonical SMILES for 3-chloro-1-(3-hydroxybutyl)pyrazin-2-one is CC(O)CCn1ccnc(Cl)c1=O.
What is the InChIKey of 3-chloro-1-(3-hydroxybutyl)pyrazin-2-one?
The InChIKey is FNZJPQBWHCYEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O2/c1-6(12)2-4-11-5-3-10-7(9)8(11)13/h3,5-6,12H,2,4H2,1H3.
What are the key properties of 3-chloro-1-(3-hydroxybutyl)pyrazin-2-one?
3-chloro-1-(3-hydroxybutyl)pyrazin-2-one has a molecular weight of 202.64 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(3-hydroxybutyl)pyrazin-2-one is sourced from PubChem (CID 114561699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).