3-bromo-7-(ethylamino)-4-methylchromen-2-one

C12H12BrNO2 — CID 125489765

IUPAC3-bromo-7-(ethylamino)-4-methylchromen-2-one
SMILESCCNc1ccc2c(C)c(Br)c(=O)oc2c1
InChIInChI=1S/C12H12BrNO2/c1-3-14-8-4-5-9-7(2)11(13)12(15)16-10(9)6-8/h4-6,14H,3H2,1-2H3
InChIKeyLPHKKMWAMLPSLM-UHFFFAOYSA-N
MW282.14 g/mol
LogP3.30
Rot. Bonds2

About 3-bromo-7-(ethylamino)-4-methylchromen-2-one

3-bromo-7-(ethylamino)-4-methylchromen-2-one (PubChem CID 125489765) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is 3-bromo-7-(ethylamino)-4-methylchromen-2-one.

Molecular Properties

Compound Name3-bromo-7-(ethylamino)-4-methylchromen-2-one
PubChem CID125489765
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Name3-bromo-7-(ethylamino)-4-methylchromen-2-one
SMILESCCNc1ccc2c(C)c(Br)c(=O)oc2c1
InChIInChI=1S/C12H12BrNO2/c1-3-14-8-4-5-9-7(2)11(13)12(15)16-10(9)6-8/h4-6,14H,3H2,1-2H3
InChIKeyLPHKKMWAMLPSLM-UHFFFAOYSA-N
XLogP3.30
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 53.30
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-bromo-7-(ethylamino)-4-methylchromen-2-one?
The IUPAC name of 3-bromo-7-(ethylamino)-4-methylchromen-2-one (CID 125489765) is 3-bromo-7-(ethylamino)-4-methylchromen-2-one.
What is the SMILES notation for 3-bromo-7-(ethylamino)-4-methylchromen-2-one?
The canonical SMILES for 3-bromo-7-(ethylamino)-4-methylchromen-2-one is CCNc1ccc2c(C)c(Br)c(=O)oc2c1.
What is the InChIKey of 3-bromo-7-(ethylamino)-4-methylchromen-2-one?
The InChIKey is LPHKKMWAMLPSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2/c1-3-14-8-4-5-9-7(2)11(13)12(15)16-10(9)6-8/h4-6,14H,3H2,1-2H3.
What are the key properties of 3-bromo-7-(ethylamino)-4-methylchromen-2-one?
3-bromo-7-(ethylamino)-4-methylchromen-2-one has a molecular weight of 282.14 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7-(ethylamino)-4-methylchromen-2-one is sourced from PubChem (CID 125489765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).