3,5-dichloro-1-pentan-3-ylpyrazin-2-one

C9H12Cl2N2O — CID 22004339

IUPAC3,5-dichloro-1-pentan-3-ylpyrazin-2-one
SMILESCCC(CC)n1cc(Cl)nc(Cl)c1=O
InChIInChI=1S/C9H12Cl2N2O/c1-3-6(4-2)13-5-7(10)12-8(11)9(13)14/h5-6H,3-4H2,1-2H3
InChIKeyBYQHHSVMKYSMQT-UHFFFAOYSA-N
MW235.11 g/mol
LogP2.91
Rot. Bonds3

About 3,5-dichloro-1-pentan-3-ylpyrazin-2-one

3,5-dichloro-1-pentan-3-ylpyrazin-2-one (PubChem CID 22004339) has the molecular formula C9H12Cl2N2O and a molecular weight of 235.11 g/mol. Its IUPAC name is 3,5-dichloro-1-pentan-3-ylpyrazin-2-one.

Molecular Properties

Compound Name3,5-dichloro-1-pentan-3-ylpyrazin-2-one
PubChem CID22004339
Molecular FormulaC9H12Cl2N2O
Molecular Weight235.11 g/mol
Exact Mass234.03
IUPAC Name3,5-dichloro-1-pentan-3-ylpyrazin-2-one
SMILESCCC(CC)n1cc(Cl)nc(Cl)c1=O
InChIInChI=1S/C9H12Cl2N2O/c1-3-6(4-2)13-5-7(10)12-8(11)9(13)14/h5-6H,3-4H2,1-2H3
InChIKeyBYQHHSVMKYSMQT-UHFFFAOYSA-N
XLogP2.91
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.11
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-1-pentan-3-ylpyrazin-2-one?
The IUPAC name of 3,5-dichloro-1-pentan-3-ylpyrazin-2-one (CID 22004339) is 3,5-dichloro-1-pentan-3-ylpyrazin-2-one.
What is the SMILES notation for 3,5-dichloro-1-pentan-3-ylpyrazin-2-one?
The canonical SMILES for 3,5-dichloro-1-pentan-3-ylpyrazin-2-one is CCC(CC)n1cc(Cl)nc(Cl)c1=O.
What is the InChIKey of 3,5-dichloro-1-pentan-3-ylpyrazin-2-one?
The InChIKey is BYQHHSVMKYSMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Cl2N2O/c1-3-6(4-2)13-5-7(10)12-8(11)9(13)14/h5-6H,3-4H2,1-2H3.
What are the key properties of 3,5-dichloro-1-pentan-3-ylpyrazin-2-one?
3,5-dichloro-1-pentan-3-ylpyrazin-2-one has a molecular weight of 235.11 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-1-pentan-3-ylpyrazin-2-one is sourced from PubChem (CID 22004339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).