5-methyl-2-(trichloromethyl)-2,3-dihydropyran-6-one

C7H7Cl3O2 — CID 24879848

IUPAC5-methyl-2-(trichloromethyl)-2,3-dihydropyran-6-one
SMILESCC1=CCC(C(Cl)(Cl)Cl)OC1=O
InChIInChI=1S/C7H7Cl3O2/c1-4-2-3-5(7(8,9)10)12-6(4)11/h2,5H,3H2,1H3
InChIKeyPARVVBDLOVKFCZ-UHFFFAOYSA-N
MW229.49 g/mol
LogP2.62
Rot. Bonds

About 5-methyl-2-(trichloromethyl)-2,3-dihydropyran-6-one

5-methyl-2-(trichloromethyl)-2,3-dihydropyran-6-one (PubChem CID 24879848) has the molecular formula C7H7Cl3O2 and a molecular weight of 229.49 g/mol. Its IUPAC name is 5-methyl-2-(trichloromethyl)-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name5-methyl-2-(trichloromethyl)-2,3-dihydropyran-6-one
PubChem CID24879848
Molecular FormulaC7H7Cl3O2
Molecular Weight229.49 g/mol
Exact Mass227.95
IUPAC Name5-methyl-2-(trichloromethyl)-2,3-dihydropyran-6-one
SMILESCC1=CCC(C(Cl)(Cl)Cl)OC1=O
InChIInChI=1S/C7H7Cl3O2/c1-4-2-3-5(7(8,9)10)12-6(4)11/h2,5H,3H2,1H3
InChIKeyPARVVBDLOVKFCZ-UHFFFAOYSA-N
XLogP2.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.49
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Propan-2-yl 5-chloro-6-fluoro-4-methoxycyclohexa-1,5-diene-1-carboxylate
CID 163657771
Propan-2-yl 4,4-dichlorocyclohexa-1,5-diene-1-carboxylate
CID 170551789
Methyl 6-chloro-2-methyl-5-prop-2-enoyloxyhex-2-enoate
CID 175008491
3,4-dichloro-2-(3-methylbut-2-enyl)-2H-furan-5-one
CID 101253439
(2S)-2-(trichloromethyl)-2,3-dihydropyran-6-one
CID 131850601

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(trichloromethyl)-2,3-dihydropyran-6-one?
The IUPAC name of 5-methyl-2-(trichloromethyl)-2,3-dihydropyran-6-one (CID 24879848) is 5-methyl-2-(trichloromethyl)-2,3-dihydropyran-6-one.
What is the SMILES notation for 5-methyl-2-(trichloromethyl)-2,3-dihydropyran-6-one?
The canonical SMILES for 5-methyl-2-(trichloromethyl)-2,3-dihydropyran-6-one is CC1=CCC(C(Cl)(Cl)Cl)OC1=O.
What is the InChIKey of 5-methyl-2-(trichloromethyl)-2,3-dihydropyran-6-one?
The InChIKey is PARVVBDLOVKFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Cl3O2/c1-4-2-3-5(7(8,9)10)12-6(4)11/h2,5H,3H2,1H3.
What are the key properties of 5-methyl-2-(trichloromethyl)-2,3-dihydropyran-6-one?
5-methyl-2-(trichloromethyl)-2,3-dihydropyran-6-one has a molecular weight of 229.49 g/mol, XLogP of 2.62, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(trichloromethyl)-2,3-dihydropyran-6-one is sourced from PubChem (CID 24879848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).