1-[2-(chloromethyl)prop-2-enyl]-3-methylpyrazin-2-one

C9H11ClN2O — CID 130571103

IUPAC1-[2-(chloromethyl)prop-2-enyl]-3-methylpyrazin-2-one
SMILESC=C(CCl)Cn1ccnc(C)c1=O
InChIInChI=1S/C9H11ClN2O/c1-7(5-10)6-12-4-3-11-8(2)9(12)13/h3-4H,1,5-6H2,2H3
InChIKeyYIIVSFNBLOORNO-UHFFFAOYSA-N
MW198.65 g/mol
LogP1.35
Rot. Bonds3

About 1-[2-(chloromethyl)prop-2-enyl]-3-methylpyrazin-2-one

1-[2-(chloromethyl)prop-2-enyl]-3-methylpyrazin-2-one (PubChem CID 130571103) has the molecular formula C9H11ClN2O and a molecular weight of 198.65 g/mol. Its IUPAC name is 1-[2-(chloromethyl)prop-2-enyl]-3-methylpyrazin-2-one.

Molecular Properties

Compound Name1-[2-(chloromethyl)prop-2-enyl]-3-methylpyrazin-2-one
PubChem CID130571103
Molecular FormulaC9H11ClN2O
Molecular Weight198.65 g/mol
Exact Mass198.06
IUPAC Name1-[2-(chloromethyl)prop-2-enyl]-3-methylpyrazin-2-one
SMILESC=C(CCl)Cn1ccnc(C)c1=O
InChIInChI=1S/C9H11ClN2O/c1-7(5-10)6-12-4-3-11-8(2)9(12)13/h3-4H,1,5-6H2,2H3
InChIKeyYIIVSFNBLOORNO-UHFFFAOYSA-N
XLogP1.35
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)prop-2-enyl]-3-methylpyrazin-2-one?
The IUPAC name of 1-[2-(chloromethyl)prop-2-enyl]-3-methylpyrazin-2-one (CID 130571103) is 1-[2-(chloromethyl)prop-2-enyl]-3-methylpyrazin-2-one.
What is the SMILES notation for 1-[2-(chloromethyl)prop-2-enyl]-3-methylpyrazin-2-one?
The canonical SMILES for 1-[2-(chloromethyl)prop-2-enyl]-3-methylpyrazin-2-one is C=C(CCl)Cn1ccnc(C)c1=O.
What is the InChIKey of 1-[2-(chloromethyl)prop-2-enyl]-3-methylpyrazin-2-one?
The InChIKey is YIIVSFNBLOORNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O/c1-7(5-10)6-12-4-3-11-8(2)9(12)13/h3-4H,1,5-6H2,2H3.
What are the key properties of 1-[2-(chloromethyl)prop-2-enyl]-3-methylpyrazin-2-one?
1-[2-(chloromethyl)prop-2-enyl]-3-methylpyrazin-2-one has a molecular weight of 198.65 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)prop-2-enyl]-3-methylpyrazin-2-one is sourced from PubChem (CID 130571103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).