4-methyl-6-(trichloromethyl)pyran-2-one

C7H5Cl3O2 — CID 737198

IUPAC4-methyl-6-(trichloromethyl)pyran-2-one
SMILESCc1cc(C(Cl)(Cl)Cl)oc(=O)c1
InChIInChI=1S/C7H5Cl3O2/c1-4-2-5(7(8,9)10)12-6(11)3-4/h2-3H,1H3
InChIKeyNWTKBJNOJSTMMY-UHFFFAOYSA-N
MW227.47 g/mol
LogP2.77
Rot. Bonds

About 4-methyl-6-(trichloromethyl)pyran-2-one

4-methyl-6-(trichloromethyl)pyran-2-one (PubChem CID 737198) has the molecular formula C7H5Cl3O2 and a molecular weight of 227.47 g/mol. Its IUPAC name is 4-methyl-6-(trichloromethyl)pyran-2-one.

Molecular Properties

Compound Name4-methyl-6-(trichloromethyl)pyran-2-one
PubChem CID737198
Molecular FormulaC7H5Cl3O2
Molecular Weight227.47 g/mol
Exact Mass225.94
IUPAC Name4-methyl-6-(trichloromethyl)pyran-2-one
SMILESCc1cc(C(Cl)(Cl)Cl)oc(=O)c1
InChIInChI=1S/C7H5Cl3O2/c1-4-2-5(7(8,9)10)12-6(11)3-4/h2-3H,1H3
InChIKeyNWTKBJNOJSTMMY-UHFFFAOYSA-N
XLogP2.77
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.47
LogP ≤ 52.77
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

CID 12662
CID 12662
CID 14477905
CID 14477905
CID 717447
CID 717447
CID 139585099
CID 139585099
CID 44123420
CID 44123420
CID 717445
CID 717445
CID 54511895
CID 54511895
CID 5324880
CID 5324880
CID 13047600
CID 13047600
CID 13938708
CID 13938708
CID 14516693
CID 14516693
CID 45081461
CID 45081461

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-(trichloromethyl)pyran-2-one?
The IUPAC name of 4-methyl-6-(trichloromethyl)pyran-2-one (CID 737198) is 4-methyl-6-(trichloromethyl)pyran-2-one.
What is the SMILES notation for 4-methyl-6-(trichloromethyl)pyran-2-one?
The canonical SMILES for 4-methyl-6-(trichloromethyl)pyran-2-one is Cc1cc(C(Cl)(Cl)Cl)oc(=O)c1.
What is the InChIKey of 4-methyl-6-(trichloromethyl)pyran-2-one?
The InChIKey is NWTKBJNOJSTMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl3O2/c1-4-2-5(7(8,9)10)12-6(11)3-4/h2-3H,1H3.
What are the key properties of 4-methyl-6-(trichloromethyl)pyran-2-one?
4-methyl-6-(trichloromethyl)pyran-2-one has a molecular weight of 227.47 g/mol, XLogP of 2.77, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(trichloromethyl)pyran-2-one is sourced from PubChem (CID 737198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).