6,8-dibromo-3-(2-bromoacetyl)-7-(ethylamino)chromen-2-one

C13H10Br3NO3 — CID 132837755

IUPAC6,8-dibromo-3-(2-bromoacetyl)-7-(ethylamino)chromen-2-one
SMILESCCNc1c(Br)cc2cc(C(=O)CBr)c(=O)oc2c1Br
InChIInChI=1S/C13H10Br3NO3/c1-2-17-11-8(15)4-6-3-7(9(18)5-14)13(19)20-12(6)10(11)16/h3-4,17H,2,5H2,1H3
InChIKeyIIFFKWIIBZECKI-UHFFFAOYSA-N
MW467.94 g/mol
LogP4.33
Rot. Bonds4

About 6,8-dibromo-3-(2-bromoacetyl)-7-(ethylamino)chromen-2-one

6,8-dibromo-3-(2-bromoacetyl)-7-(ethylamino)chromen-2-one (PubChem CID 132837755) has the molecular formula C13H10Br3NO3 and a molecular weight of 467.94 g/mol. Its IUPAC name is 6,8-dibromo-3-(2-bromoacetyl)-7-(ethylamino)chromen-2-one.

Molecular Properties

Compound Name6,8-dibromo-3-(2-bromoacetyl)-7-(ethylamino)chromen-2-one
PubChem CID132837755
Molecular FormulaC13H10Br3NO3
Molecular Weight467.94 g/mol
Exact Mass464.82
IUPAC Name6,8-dibromo-3-(2-bromoacetyl)-7-(ethylamino)chromen-2-one
SMILESCCNc1c(Br)cc2cc(C(=O)CBr)c(=O)oc2c1Br
InChIInChI=1S/C13H10Br3NO3/c1-2-17-11-8(15)4-6-3-7(9(18)5-14)13(19)20-12(6)10(11)16/h3-4,17H,2,5H2,1H3
InChIKeyIIFFKWIIBZECKI-UHFFFAOYSA-N
XLogP4.33
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.94
LogP ≤ 54.33
H-Bond Donors ≤ 51
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 6,8-dibromo-3-(2-bromoacetyl)-7-(ethylamino)chromen-2-one?
The IUPAC name of 6,8-dibromo-3-(2-bromoacetyl)-7-(ethylamino)chromen-2-one (CID 132837755) is 6,8-dibromo-3-(2-bromoacetyl)-7-(ethylamino)chromen-2-one.
What is the SMILES notation for 6,8-dibromo-3-(2-bromoacetyl)-7-(ethylamino)chromen-2-one?
The canonical SMILES for 6,8-dibromo-3-(2-bromoacetyl)-7-(ethylamino)chromen-2-one is CCNc1c(Br)cc2cc(C(=O)CBr)c(=O)oc2c1Br.
What is the InChIKey of 6,8-dibromo-3-(2-bromoacetyl)-7-(ethylamino)chromen-2-one?
The InChIKey is IIFFKWIIBZECKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br3NO3/c1-2-17-11-8(15)4-6-3-7(9(18)5-14)13(19)20-12(6)10(11)16/h3-4,17H,2,5H2,1H3.
What are the key properties of 6,8-dibromo-3-(2-bromoacetyl)-7-(ethylamino)chromen-2-one?
6,8-dibromo-3-(2-bromoacetyl)-7-(ethylamino)chromen-2-one has a molecular weight of 467.94 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-3-(2-bromoacetyl)-7-(ethylamino)chromen-2-one is sourced from PubChem (CID 132837755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).