4-(2-bromoacetyl)-5-(2-chloroacetyl)chromen-2-one

C13H8BrClO4 — CID 90255792

IUPAC4-(2-bromoacetyl)-5-(2-chloroacetyl)chromen-2-one
SMILESO=C(CCl)c1cccc2oc(=O)cc(C(=O)CBr)c12
InChIInChI=1S/C13H8BrClO4/c14-5-9(16)8-4-12(18)19-11-3-1-2-7(13(8)11)10(17)6-15/h1-4H,5-6H2
InChIKeyDLCVHTNBLCDLEF-UHFFFAOYSA-N
MW343.56 g/mol
LogP2.79
Rot. Bonds4

About 4-(2-bromoacetyl)-5-(2-chloroacetyl)chromen-2-one

4-(2-bromoacetyl)-5-(2-chloroacetyl)chromen-2-one (PubChem CID 90255792) has the molecular formula C13H8BrClO4 and a molecular weight of 343.56 g/mol. Its IUPAC name is 4-(2-bromoacetyl)-5-(2-chloroacetyl)chromen-2-one.

Molecular Properties

Compound Name4-(2-bromoacetyl)-5-(2-chloroacetyl)chromen-2-one
PubChem CID90255792
Molecular FormulaC13H8BrClO4
Molecular Weight343.56 g/mol
Exact Mass341.93
IUPAC Name4-(2-bromoacetyl)-5-(2-chloroacetyl)chromen-2-one
SMILESO=C(CCl)c1cccc2oc(=O)cc(C(=O)CBr)c12
InChIInChI=1S/C13H8BrClO4/c14-5-9(16)8-4-12(18)19-11-3-1-2-7(13(8)11)10(17)6-15/h1-4H,5-6H2
InChIKeyDLCVHTNBLCDLEF-UHFFFAOYSA-N
XLogP2.79
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.56
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoacetyl)-5-(2-chloroacetyl)chromen-2-one?
The IUPAC name of 4-(2-bromoacetyl)-5-(2-chloroacetyl)chromen-2-one (CID 90255792) is 4-(2-bromoacetyl)-5-(2-chloroacetyl)chromen-2-one.
What is the SMILES notation for 4-(2-bromoacetyl)-5-(2-chloroacetyl)chromen-2-one?
The canonical SMILES for 4-(2-bromoacetyl)-5-(2-chloroacetyl)chromen-2-one is O=C(CCl)c1cccc2oc(=O)cc(C(=O)CBr)c12.
What is the InChIKey of 4-(2-bromoacetyl)-5-(2-chloroacetyl)chromen-2-one?
The InChIKey is DLCVHTNBLCDLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClO4/c14-5-9(16)8-4-12(18)19-11-3-1-2-7(13(8)11)10(17)6-15/h1-4H,5-6H2.
What are the key properties of 4-(2-bromoacetyl)-5-(2-chloroacetyl)chromen-2-one?
4-(2-bromoacetyl)-5-(2-chloroacetyl)chromen-2-one has a molecular weight of 343.56 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoacetyl)-5-(2-chloroacetyl)chromen-2-one is sourced from PubChem (CID 90255792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).