3,6,8-tribromo-7-(ethylamino)-4-methylchromen-2-one

C12H10Br3NO2 — CID 123843105

IUPAC3,6,8-tribromo-7-(ethylamino)-4-methylchromen-2-one
SMILESCCNc1c(Br)cc2c(C)c(Br)c(=O)oc2c1Br
InChIInChI=1S/C12H10Br3NO2/c1-3-16-10-7(13)4-6-5(2)8(14)12(17)18-11(6)9(10)15/h4,16H,3H2,1-2H3
InChIKeySOLQUQUBDGUXQG-UHFFFAOYSA-N
MW439.93 g/mol
LogP4.82
Rot. Bonds2

About 3,6,8-tribromo-7-(ethylamino)-4-methylchromen-2-one

3,6,8-tribromo-7-(ethylamino)-4-methylchromen-2-one (PubChem CID 123843105) has the molecular formula C12H10Br3NO2 and a molecular weight of 439.93 g/mol. Its IUPAC name is 3,6,8-tribromo-7-(ethylamino)-4-methylchromen-2-one.

Molecular Properties

Compound Name3,6,8-tribromo-7-(ethylamino)-4-methylchromen-2-one
PubChem CID123843105
Molecular FormulaC12H10Br3NO2
Molecular Weight439.93 g/mol
Exact Mass436.83
IUPAC Name3,6,8-tribromo-7-(ethylamino)-4-methylchromen-2-one
SMILESCCNc1c(Br)cc2c(C)c(Br)c(=O)oc2c1Br
InChIInChI=1S/C12H10Br3NO2/c1-3-16-10-7(13)4-6-5(2)8(14)12(17)18-11(6)9(10)15/h4,16H,3H2,1-2H3
InChIKeySOLQUQUBDGUXQG-UHFFFAOYSA-N
XLogP4.82
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.93
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-Amino-3,8-dibromo-4-methylchromen-2-one
CID 24799084
7-Amino-3,6,8-tribromo-4-methylchromen-2-one
CID 24799278
7-[(3,5-Dibromo-2-hydroxy-phenyl)methylamino]-4-methyl-chromen-2-one
CID 71589288
7-[(3-Bromophenyl)methylamino]-4-(trifluoromethyl)chromen-2-one
CID 178318062
8-Bromo-7-(ethylamino)-2-oxochromene-3-carboxylic acid
CID 10638817
3,6-Dibromo-7-ethylamino-4-methyl-2H-chromen-2-one
CID 123147208
3,6,8-Tribromo-7-diethylamino-4-methylcoumarin
CID 129788418
7-[(2-Bromophenyl)methylamino]-4-methylchromen-2-one
CID 134836118
7-Amino-6-bromo-4-methylchromen-2-one
CID 135040660
7-Acetoxy-4-methyl-3,6,8-tribromo-2h-quinolinone
CID 137796817
7-(2-Bromoethylamino)-4-methylchromen-2-one
CID 12146991
3-Bromo-7-(ethylamino)-4-methylchromen-2-one
CID 125489765

Frequently Asked Questions

What is the IUPAC name of 3,6,8-tribromo-7-(ethylamino)-4-methylchromen-2-one?
The IUPAC name of 3,6,8-tribromo-7-(ethylamino)-4-methylchromen-2-one (CID 123843105) is 3,6,8-tribromo-7-(ethylamino)-4-methylchromen-2-one.
What is the SMILES notation for 3,6,8-tribromo-7-(ethylamino)-4-methylchromen-2-one?
The canonical SMILES for 3,6,8-tribromo-7-(ethylamino)-4-methylchromen-2-one is CCNc1c(Br)cc2c(C)c(Br)c(=O)oc2c1Br.
What is the InChIKey of 3,6,8-tribromo-7-(ethylamino)-4-methylchromen-2-one?
The InChIKey is SOLQUQUBDGUXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Br3NO2/c1-3-16-10-7(13)4-6-5(2)8(14)12(17)18-11(6)9(10)15/h4,16H,3H2,1-2H3.
What are the key properties of 3,6,8-tribromo-7-(ethylamino)-4-methylchromen-2-one?
3,6,8-tribromo-7-(ethylamino)-4-methylchromen-2-one has a molecular weight of 439.93 g/mol, XLogP of 4.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,8-tribromo-7-(ethylamino)-4-methylchromen-2-one is sourced from PubChem (CID 123843105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).