3-chloro-1-pentan-3-ylpyrazin-2-one

C9H13ClN2O — CID 54000625

IUPAC3-chloro-1-pentan-3-ylpyrazin-2-one
SMILESCCC(CC)n1ccnc(Cl)c1=O
InChIInChI=1S/C9H13ClN2O/c1-3-7(4-2)12-6-5-11-8(10)9(12)13/h5-7H,3-4H2,1-2H3
InChIKeyKLHZDSSSWGZVBA-UHFFFAOYSA-N
MW200.67 g/mol
LogP2.26
Rot. Bonds3

About 3-chloro-1-pentan-3-ylpyrazin-2-one

3-chloro-1-pentan-3-ylpyrazin-2-one (PubChem CID 54000625) has the molecular formula C9H13ClN2O and a molecular weight of 200.67 g/mol. Its IUPAC name is 3-chloro-1-pentan-3-ylpyrazin-2-one.

Molecular Properties

Compound Name3-chloro-1-pentan-3-ylpyrazin-2-one
PubChem CID54000625
Molecular FormulaC9H13ClN2O
Molecular Weight200.67 g/mol
Exact Mass200.07
IUPAC Name3-chloro-1-pentan-3-ylpyrazin-2-one
SMILESCCC(CC)n1ccnc(Cl)c1=O
InChIInChI=1S/C9H13ClN2O/c1-3-7(4-2)12-6-5-11-8(10)9(12)13/h5-7H,3-4H2,1-2H3
InChIKeyKLHZDSSSWGZVBA-UHFFFAOYSA-N
XLogP2.26
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.67
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-pentan-3-ylpyrazin-2-one?
The IUPAC name of 3-chloro-1-pentan-3-ylpyrazin-2-one (CID 54000625) is 3-chloro-1-pentan-3-ylpyrazin-2-one.
What is the SMILES notation for 3-chloro-1-pentan-3-ylpyrazin-2-one?
The canonical SMILES for 3-chloro-1-pentan-3-ylpyrazin-2-one is CCC(CC)n1ccnc(Cl)c1=O.
What is the InChIKey of 3-chloro-1-pentan-3-ylpyrazin-2-one?
The InChIKey is KLHZDSSSWGZVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O/c1-3-7(4-2)12-6-5-11-8(10)9(12)13/h5-7H,3-4H2,1-2H3.
What are the key properties of 3-chloro-1-pentan-3-ylpyrazin-2-one?
3-chloro-1-pentan-3-ylpyrazin-2-one has a molecular weight of 200.67 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-pentan-3-ylpyrazin-2-one is sourced from PubChem (CID 54000625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).