1-[(E)-3-chloroprop-2-enyl]-3-methylpyrazin-2-one

C8H9ClN2O — CID 130571180

IUPAC1-[(E)-3-chloroprop-2-enyl]-3-methylpyrazin-2-one
SMILESCc1nccn(C/C=C/Cl)c1=O
InChIInChI=1S/C8H9ClN2O/c1-7-8(12)11(5-2-3-9)6-4-10-7/h2-4,6H,5H2,1H3/b3-2+
InChIKeySLUPKIXENQTOCA-NSCUHMNNSA-N
MW184.63 g/mol
LogP1.30
Rot. Bonds2

About 1-[(E)-3-chloroprop-2-enyl]-3-methylpyrazin-2-one

1-[(E)-3-chloroprop-2-enyl]-3-methylpyrazin-2-one (PubChem CID 130571180) has the molecular formula C8H9ClN2O and a molecular weight of 184.63 g/mol. Its IUPAC name is 1-[(E)-3-chloroprop-2-enyl]-3-methylpyrazin-2-one.

Molecular Properties

Compound Name1-[(E)-3-chloroprop-2-enyl]-3-methylpyrazin-2-one
PubChem CID130571180
Molecular FormulaC8H9ClN2O
Molecular Weight184.63 g/mol
Exact Mass184.04
IUPAC Name1-[(E)-3-chloroprop-2-enyl]-3-methylpyrazin-2-one
SMILESCc1nccn(C/C=C/Cl)c1=O
InChIInChI=1S/C8H9ClN2O/c1-7-8(12)11(5-2-3-9)6-4-10-7/h2-4,6H,5H2,1H3/b3-2+
InChIKeySLUPKIXENQTOCA-NSCUHMNNSA-N
XLogP1.30
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.63
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-chloroprop-2-enyl]-3-methylpyrazin-2-one?
The IUPAC name of 1-[(E)-3-chloroprop-2-enyl]-3-methylpyrazin-2-one (CID 130571180) is 1-[(E)-3-chloroprop-2-enyl]-3-methylpyrazin-2-one.
What is the SMILES notation for 1-[(E)-3-chloroprop-2-enyl]-3-methylpyrazin-2-one?
The canonical SMILES for 1-[(E)-3-chloroprop-2-enyl]-3-methylpyrazin-2-one is Cc1nccn(C/C=C/Cl)c1=O.
What is the InChIKey of 1-[(E)-3-chloroprop-2-enyl]-3-methylpyrazin-2-one?
The InChIKey is SLUPKIXENQTOCA-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H9ClN2O/c1-7-8(12)11(5-2-3-9)6-4-10-7/h2-4,6H,5H2,1H3/b3-2+.
What are the key properties of 1-[(E)-3-chloroprop-2-enyl]-3-methylpyrazin-2-one?
1-[(E)-3-chloroprop-2-enyl]-3-methylpyrazin-2-one has a molecular weight of 184.63 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-chloroprop-2-enyl]-3-methylpyrazin-2-one is sourced from PubChem (CID 130571180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).