2-(chloromethyl)-4-methyl-2,3-dihydropyran-6-one

C7H9ClO2 — CID 55301270

IUPAC2-(chloromethyl)-4-methyl-2,3-dihydropyran-6-one
SMILESCC1=CC(=O)OC(CCl)C1
InChIInChI=1S/C7H9ClO2/c1-5-2-6(4-8)10-7(9)3-5/h3,6H,2,4H2,1H3
InChIKeyDPDPXJHVVRRPJB-UHFFFAOYSA-N
MW160.60 g/mol
LogP1.49
Rot. Bonds1

About 2-(chloromethyl)-4-methyl-2,3-dihydropyran-6-one

2-(chloromethyl)-4-methyl-2,3-dihydropyran-6-one (PubChem CID 55301270) has the molecular formula C7H9ClO2 and a molecular weight of 160.60 g/mol. Its IUPAC name is 2-(chloromethyl)-4-methyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name2-(chloromethyl)-4-methyl-2,3-dihydropyran-6-one
PubChem CID55301270
Molecular FormulaC7H9ClO2
Molecular Weight160.60 g/mol
Exact Mass160.03
IUPAC Name2-(chloromethyl)-4-methyl-2,3-dihydropyran-6-one
SMILESCC1=CC(=O)OC(CCl)C1
InChIInChI=1S/C7H9ClO2/c1-5-2-6(4-8)10-7(9)3-5/h3,6H,2,4H2,1H3
InChIKeyDPDPXJHVVRRPJB-UHFFFAOYSA-N
XLogP1.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.60
LogP ≤ 51.49
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 2-(chloromethyl)-4-methyl-2,3-dihydropyran-6-one?
The IUPAC name of 2-(chloromethyl)-4-methyl-2,3-dihydropyran-6-one (CID 55301270) is 2-(chloromethyl)-4-methyl-2,3-dihydropyran-6-one.
What is the SMILES notation for 2-(chloromethyl)-4-methyl-2,3-dihydropyran-6-one?
The canonical SMILES for 2-(chloromethyl)-4-methyl-2,3-dihydropyran-6-one is CC1=CC(=O)OC(CCl)C1.
What is the InChIKey of 2-(chloromethyl)-4-methyl-2,3-dihydropyran-6-one?
The InChIKey is DPDPXJHVVRRPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClO2/c1-5-2-6(4-8)10-7(9)3-5/h3,6H,2,4H2,1H3.
What are the key properties of 2-(chloromethyl)-4-methyl-2,3-dihydropyran-6-one?
2-(chloromethyl)-4-methyl-2,3-dihydropyran-6-one has a molecular weight of 160.60 g/mol, XLogP of 1.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-methyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 55301270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).