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

C12H11Br2NO2 — CID 123147208

IUPAC3,6-dibromo-7-(ethylamino)-4-methylchromen-2-one
SMILESCCNc1cc2oc(=O)c(Br)c(C)c2cc1Br
InChIInChI=1S/C12H11Br2NO2/c1-3-15-9-5-10-7(4-8(9)13)6(2)11(14)12(16)17-10/h4-5,15H,3H2,1-2H3
InChIKeyXQKFOJYPOTVWDF-UHFFFAOYSA-N
MW361.03 g/mol
LogP4.06
Rot. Bonds2

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

3,6-dibromo-7-(ethylamino)-4-methylchromen-2-one (PubChem CID 123147208) has the molecular formula C12H11Br2NO2 and a molecular weight of 361.03 g/mol. Its IUPAC name is 3,6-dibromo-7-(ethylamino)-4-methylchromen-2-one.

Molecular Properties

Compound Name3,6-dibromo-7-(ethylamino)-4-methylchromen-2-one
PubChem CID123147208
Molecular FormulaC12H11Br2NO2
Molecular Weight361.03 g/mol
Exact Mass358.92
IUPAC Name3,6-dibromo-7-(ethylamino)-4-methylchromen-2-one
SMILESCCNc1cc2oc(=O)c(Br)c(C)c2cc1Br
InChIInChI=1S/C12H11Br2NO2/c1-3-15-9-5-10-7(4-8(9)13)6(2)11(14)12(16)17-10/h4-5,15H,3H2,1-2H3
InChIKeyXQKFOJYPOTVWDF-UHFFFAOYSA-N
XLogP4.06
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.03
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-dibromo-7-(ethylamino)-4-methylchromen-2-one?
The IUPAC name of 3,6-dibromo-7-(ethylamino)-4-methylchromen-2-one (CID 123147208) is 3,6-dibromo-7-(ethylamino)-4-methylchromen-2-one.
What is the SMILES notation for 3,6-dibromo-7-(ethylamino)-4-methylchromen-2-one?
The canonical SMILES for 3,6-dibromo-7-(ethylamino)-4-methylchromen-2-one is CCNc1cc2oc(=O)c(Br)c(C)c2cc1Br.
What is the InChIKey of 3,6-dibromo-7-(ethylamino)-4-methylchromen-2-one?
The InChIKey is XQKFOJYPOTVWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Br2NO2/c1-3-15-9-5-10-7(4-8(9)13)6(2)11(14)12(16)17-10/h4-5,15H,3H2,1-2H3.
What are the key properties of 3,6-dibromo-7-(ethylamino)-4-methylchromen-2-one?
3,6-dibromo-7-(ethylamino)-4-methylchromen-2-one has a molecular weight of 361.03 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dibromo-7-(ethylamino)-4-methylchromen-2-one is sourced from PubChem (CID 123147208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).