3-(trichloromethyl)chromen-2-one

C10H5Cl3O2 — CID 90255631

IUPAC3-(trichloromethyl)chromen-2-one
SMILESO=c1oc2ccccc2cc1C(Cl)(Cl)Cl
InChIInChI=1S/C10H5Cl3O2/c11-10(12,13)7-5-6-3-1-2-4-8(6)15-9(7)14/h1-5H
InChIKeyGBPSGCHJRYYRMV-UHFFFAOYSA-N
MW263.51 g/mol
LogP3.62
Rot. Bonds

About 3-(trichloromethyl)chromen-2-one

3-(trichloromethyl)chromen-2-one (PubChem CID 90255631) has the molecular formula C10H5Cl3O2 and a molecular weight of 263.51 g/mol. Its IUPAC name is 3-(trichloromethyl)chromen-2-one.

Molecular Properties

Compound Name3-(trichloromethyl)chromen-2-one
PubChem CID90255631
Molecular FormulaC10H5Cl3O2
Molecular Weight263.51 g/mol
Exact Mass261.94
IUPAC Name3-(trichloromethyl)chromen-2-one
SMILESO=c1oc2ccccc2cc1C(Cl)(Cl)Cl
InChIInChI=1S/C10H5Cl3O2/c11-10(12,13)7-5-6-3-1-2-4-8(6)15-9(7)14/h1-5H
InChIKeyGBPSGCHJRYYRMV-UHFFFAOYSA-N
XLogP3.62
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.51
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Coumarin
CID 323
4-Hydroxycoumarin
CID 54682930
6-Methylcoumarin
CID 7092
3-Hydroxycoumarin
CID 13650
o-Cresyl acetate
CID 10778
4-Methylcoumarin
CID 11833
Coumarin-3-Carboxylic Acid
CID 10752
Methylcoumarin (mixed isomers)
CID 17130
o-TOLYL ISOBUTYRATE
CID 61954
7-Methylcoumarin
CID 17131
6-Methoxycoumarin
CID 11240776
3-Acetylcoumarin
CID 77553

Frequently Asked Questions

What is the IUPAC name of 3-(trichloromethyl)chromen-2-one?
The IUPAC name of 3-(trichloromethyl)chromen-2-one (CID 90255631) is 3-(trichloromethyl)chromen-2-one.
What is the SMILES notation for 3-(trichloromethyl)chromen-2-one?
The canonical SMILES for 3-(trichloromethyl)chromen-2-one is O=c1oc2ccccc2cc1C(Cl)(Cl)Cl.
What is the InChIKey of 3-(trichloromethyl)chromen-2-one?
The InChIKey is GBPSGCHJRYYRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Cl3O2/c11-10(12,13)7-5-6-3-1-2-4-8(6)15-9(7)14/h1-5H.
What are the key properties of 3-(trichloromethyl)chromen-2-one?
3-(trichloromethyl)chromen-2-one has a molecular weight of 263.51 g/mol, XLogP of 3.62, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trichloromethyl)chromen-2-one is sourced from PubChem (CID 90255631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).