6-(chloromethyl)-4-methylpyran-2-one

C7H7ClO2 — CID 14477905

IUPAC6-(chloromethyl)-4-methylpyran-2-one
SMILESCc1cc(CCl)oc(=O)c1
InChIInChI=1S/C7H7ClO2/c1-5-2-6(4-8)10-7(9)3-5/h2-3H,4H2,1H3
InChIKeyLUIDLGSVCGOJGK-UHFFFAOYSA-N
MW158.58 g/mol
LogP1.69
Rot. Bonds1

About 6-(chloromethyl)-4-methylpyran-2-one

6-(chloromethyl)-4-methylpyran-2-one (PubChem CID 14477905) has the molecular formula C7H7ClO2 and a molecular weight of 158.58 g/mol. Its IUPAC name is 6-(chloromethyl)-4-methylpyran-2-one.

Molecular Properties

Compound Name6-(chloromethyl)-4-methylpyran-2-one
PubChem CID14477905
Molecular FormulaC7H7ClO2
Molecular Weight158.58 g/mol
Exact Mass158.01
IUPAC Name6-(chloromethyl)-4-methylpyran-2-one
SMILESCc1cc(CCl)oc(=O)c1
InChIInChI=1S/C7H7ClO2/c1-5-2-6(4-8)10-7(9)3-5/h2-3H,4H2,1H3
InChIKeyLUIDLGSVCGOJGK-UHFFFAOYSA-N
XLogP1.69
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.58
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 6-(chloromethyl)-4-methylpyran-2-one?
The IUPAC name of 6-(chloromethyl)-4-methylpyran-2-one (CID 14477905) is 6-(chloromethyl)-4-methylpyran-2-one.
What is the SMILES notation for 6-(chloromethyl)-4-methylpyran-2-one?
The canonical SMILES for 6-(chloromethyl)-4-methylpyran-2-one is Cc1cc(CCl)oc(=O)c1.
What is the InChIKey of 6-(chloromethyl)-4-methylpyran-2-one?
The InChIKey is LUIDLGSVCGOJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClO2/c1-5-2-6(4-8)10-7(9)3-5/h2-3H,4H2,1H3.
What are the key properties of 6-(chloromethyl)-4-methylpyran-2-one?
6-(chloromethyl)-4-methylpyran-2-one has a molecular weight of 158.58 g/mol, XLogP of 1.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-4-methylpyran-2-one is sourced from PubChem (CID 14477905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).