6-chloro-2-(trichloromethyl)chromen-4-one

C10H4Cl4O2 — CID 867466

IUPAC6-chloro-2-(trichloromethyl)chromen-4-one
SMILESO=c1cc(C(Cl)(Cl)Cl)oc2ccc(Cl)cc12
InChIInChI=1S/C10H4Cl4O2/c11-5-1-2-8-6(3-5)7(15)4-9(16-8)10(12,13)14/h1-4H
InChIKeyNTDHYMSVCBGQJF-UHFFFAOYSA-N
MW297.95 g/mol
LogP4.27
Rot. Bonds

About 6-chloro-2-(trichloromethyl)chromen-4-one

6-chloro-2-(trichloromethyl)chromen-4-one (PubChem CID 867466) has the molecular formula C10H4Cl4O2 and a molecular weight of 297.95 g/mol. Its IUPAC name is 6-chloro-2-(trichloromethyl)chromen-4-one.

Molecular Properties

Compound Name6-chloro-2-(trichloromethyl)chromen-4-one
PubChem CID867466
Molecular FormulaC10H4Cl4O2
Molecular Weight297.95 g/mol
Exact Mass295.90
IUPAC Name6-chloro-2-(trichloromethyl)chromen-4-one
SMILESO=c1cc(C(Cl)(Cl)Cl)oc2ccc(Cl)cc12
InChIInChI=1S/C10H4Cl4O2/c11-5-1-2-8-6(3-5)7(15)4-9(16-8)10(12,13)14/h1-4H
InChIKeyNTDHYMSVCBGQJF-UHFFFAOYSA-N
XLogP4.27
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.95
LogP ≤ 54.27
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 6-chloro-2-(trichloromethyl)chromen-4-one?
The IUPAC name of 6-chloro-2-(trichloromethyl)chromen-4-one (CID 867466) is 6-chloro-2-(trichloromethyl)chromen-4-one.
What is the SMILES notation for 6-chloro-2-(trichloromethyl)chromen-4-one?
The canonical SMILES for 6-chloro-2-(trichloromethyl)chromen-4-one is O=c1cc(C(Cl)(Cl)Cl)oc2ccc(Cl)cc12.
What is the InChIKey of 6-chloro-2-(trichloromethyl)chromen-4-one?
The InChIKey is NTDHYMSVCBGQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4Cl4O2/c11-5-1-2-8-6(3-5)7(15)4-9(16-8)10(12,13)14/h1-4H.
What are the key properties of 6-chloro-2-(trichloromethyl)chromen-4-one?
6-chloro-2-(trichloromethyl)chromen-4-one has a molecular weight of 297.95 g/mol, XLogP of 4.27, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(trichloromethyl)chromen-4-one is sourced from PubChem (CID 867466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).