5,7-dimethyl-2-(trichloromethyl)chromen-4-one

C12H9Cl3O2 — CID 614929

IUPAC5,7-dimethyl-2-(trichloromethyl)chromen-4-one
SMILESCc1cc(C)c2c(=O)cc(C(Cl)(Cl)Cl)oc2c1
InChIInChI=1S/C12H9Cl3O2/c1-6-3-7(2)11-8(16)5-10(12(13,14)15)17-9(11)4-6/h3-5H,1-2H3
InChIKeyLKBZJIIRGBURFC-UHFFFAOYSA-N
MW291.56 g/mol
LogP4.24
Rot. Bonds

About 5,7-dimethyl-2-(trichloromethyl)chromen-4-one

5,7-dimethyl-2-(trichloromethyl)chromen-4-one (PubChem CID 614929) has the molecular formula C12H9Cl3O2 and a molecular weight of 291.56 g/mol. Its IUPAC name is 5,7-dimethyl-2-(trichloromethyl)chromen-4-one.

Molecular Properties

Compound Name5,7-dimethyl-2-(trichloromethyl)chromen-4-one
PubChem CID614929
Molecular FormulaC12H9Cl3O2
Molecular Weight291.56 g/mol
Exact Mass289.97
IUPAC Name5,7-dimethyl-2-(trichloromethyl)chromen-4-one
SMILESCc1cc(C)c2c(=O)cc(C(Cl)(Cl)Cl)oc2c1
InChIInChI=1S/C12H9Cl3O2/c1-6-3-7(2)11-8(16)5-10(12(13,14)15)17-9(11)4-6/h3-5H,1-2H3
InChIKeyLKBZJIIRGBURFC-UHFFFAOYSA-N
XLogP4.24
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.56
LogP ≤ 54.24
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 5,7-dimethyl-2-(trichloromethyl)chromen-4-one?
The IUPAC name of 5,7-dimethyl-2-(trichloromethyl)chromen-4-one (CID 614929) is 5,7-dimethyl-2-(trichloromethyl)chromen-4-one.
What is the SMILES notation for 5,7-dimethyl-2-(trichloromethyl)chromen-4-one?
The canonical SMILES for 5,7-dimethyl-2-(trichloromethyl)chromen-4-one is Cc1cc(C)c2c(=O)cc(C(Cl)(Cl)Cl)oc2c1.
What is the InChIKey of 5,7-dimethyl-2-(trichloromethyl)chromen-4-one?
The InChIKey is LKBZJIIRGBURFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl3O2/c1-6-3-7(2)11-8(16)5-10(12(13,14)15)17-9(11)4-6/h3-5H,1-2H3.
What are the key properties of 5,7-dimethyl-2-(trichloromethyl)chromen-4-one?
5,7-dimethyl-2-(trichloromethyl)chromen-4-one has a molecular weight of 291.56 g/mol, XLogP of 4.24, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-2-(trichloromethyl)chromen-4-one is sourced from PubChem (CID 614929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).