3-chloro-1-propylpyrazin-2-one

C7H9ClN2O — CID 115605749

IUPAC3-chloro-1-propylpyrazin-2-one
SMILESCCCn1ccnc(Cl)c1=O
InChIInChI=1S/C7H9ClN2O/c1-2-4-10-5-3-9-6(8)7(10)11/h3,5H,2,4H2,1H3
InChIKeyXIPCOVRBSZXAEG-UHFFFAOYSA-N
MW172.62 g/mol
LogP1.31
Rot. Bonds2

About 3-chloro-1-propylpyrazin-2-one

3-chloro-1-propylpyrazin-2-one (PubChem CID 115605749) has the molecular formula C7H9ClN2O and a molecular weight of 172.62 g/mol. Its IUPAC name is 3-chloro-1-propylpyrazin-2-one.

Molecular Properties

Compound Name3-chloro-1-propylpyrazin-2-one
PubChem CID115605749
Molecular FormulaC7H9ClN2O
Molecular Weight172.62 g/mol
Exact Mass172.04
IUPAC Name3-chloro-1-propylpyrazin-2-one
SMILESCCCn1ccnc(Cl)c1=O
InChIInChI=1S/C7H9ClN2O/c1-2-4-10-5-3-9-6(8)7(10)11/h3,5H,2,4H2,1H3
InChIKeyXIPCOVRBSZXAEG-UHFFFAOYSA-N
XLogP1.31
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.62
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-propylpyrazin-2-one?
The IUPAC name of 3-chloro-1-propylpyrazin-2-one (CID 115605749) is 3-chloro-1-propylpyrazin-2-one.
What is the SMILES notation for 3-chloro-1-propylpyrazin-2-one?
The canonical SMILES for 3-chloro-1-propylpyrazin-2-one is CCCn1ccnc(Cl)c1=O.
What is the InChIKey of 3-chloro-1-propylpyrazin-2-one?
The InChIKey is XIPCOVRBSZXAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2O/c1-2-4-10-5-3-9-6(8)7(10)11/h3,5H,2,4H2,1H3.
What are the key properties of 3-chloro-1-propylpyrazin-2-one?
3-chloro-1-propylpyrazin-2-one has a molecular weight of 172.62 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-propylpyrazin-2-one is sourced from PubChem (CID 115605749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).