2-(chloromethyl)-3-methyl-1H-pyridin-4-one

C7H8ClNO — CID 130836032

IUPAC2-(chloromethyl)-3-methyl-1H-pyridin-4-one
SMILESCc1c(CCl)[nH]ccc1=O
InChIInChI=1S/C7H8ClNO/c1-5-6(4-8)9-3-2-7(5)10/h2-3H,4H2,1H3,(H,9,10)
InChIKeyGTACYOBLYZKWMZ-UHFFFAOYSA-N
MW157.60 g/mol
LogP1.42
Rot. Bonds1

About 2-(chloromethyl)-3-methyl-1H-pyridin-4-one

2-(chloromethyl)-3-methyl-1H-pyridin-4-one (PubChem CID 130836032) has the molecular formula C7H8ClNO and a molecular weight of 157.60 g/mol. Its IUPAC name is 2-(chloromethyl)-3-methyl-1H-pyridin-4-one.

Molecular Properties

Compound Name2-(chloromethyl)-3-methyl-1H-pyridin-4-one
PubChem CID130836032
Molecular FormulaC7H8ClNO
Molecular Weight157.60 g/mol
Exact Mass157.03
IUPAC Name2-(chloromethyl)-3-methyl-1H-pyridin-4-one
SMILESCc1c(CCl)[nH]ccc1=O
InChIInChI=1S/C7H8ClNO/c1-5-6(4-8)9-3-2-7(5)10/h2-3H,4H2,1H3,(H,9,10)
InChIKeyGTACYOBLYZKWMZ-UHFFFAOYSA-N
XLogP1.42
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.60
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-3-methyl-1H-pyridin-4-one?
The IUPAC name of 2-(chloromethyl)-3-methyl-1H-pyridin-4-one (CID 130836032) is 2-(chloromethyl)-3-methyl-1H-pyridin-4-one.
What is the SMILES notation for 2-(chloromethyl)-3-methyl-1H-pyridin-4-one?
The canonical SMILES for 2-(chloromethyl)-3-methyl-1H-pyridin-4-one is Cc1c(CCl)[nH]ccc1=O.
What is the InChIKey of 2-(chloromethyl)-3-methyl-1H-pyridin-4-one?
The InChIKey is GTACYOBLYZKWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClNO/c1-5-6(4-8)9-3-2-7(5)10/h2-3H,4H2,1H3,(H,9,10).
What are the key properties of 2-(chloromethyl)-3-methyl-1H-pyridin-4-one?
2-(chloromethyl)-3-methyl-1H-pyridin-4-one has a molecular weight of 157.60 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3-methyl-1H-pyridin-4-one is sourced from PubChem (CID 130836032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).