3-bromo-4-chloro-7-(diethylamino)chromen-2-one

C13H13BrClNO2 — CID 648878

IUPAC3-bromo-4-chloro-7-(diethylamino)chromen-2-one
SMILESCCN(CC)c1ccc2c(Cl)c(Br)c(=O)oc2c1
InChIInChI=1S/C13H13BrClNO2/c1-3-16(4-2)8-5-6-9-10(7-8)18-13(17)11(14)12(9)15/h5-7H,3-4H2,1-2H3
InChIKeyQYVHPITUKBNDGT-UHFFFAOYSA-N
MW330.61 g/mol
LogP4.06
Rot. Bonds3

About 3-bromo-4-chloro-7-(diethylamino)chromen-2-one

3-bromo-4-chloro-7-(diethylamino)chromen-2-one (PubChem CID 648878) has the molecular formula C13H13BrClNO2 and a molecular weight of 330.61 g/mol. Its IUPAC name is 3-bromo-4-chloro-7-(diethylamino)chromen-2-one.

Molecular Properties

Compound Name3-bromo-4-chloro-7-(diethylamino)chromen-2-one
PubChem CID648878
Molecular FormulaC13H13BrClNO2
Molecular Weight330.61 g/mol
Exact Mass328.98
IUPAC Name3-bromo-4-chloro-7-(diethylamino)chromen-2-one
SMILESCCN(CC)c1ccc2c(Cl)c(Br)c(=O)oc2c1
InChIInChI=1S/C13H13BrClNO2/c1-3-16(4-2)8-5-6-9-10(7-8)18-13(17)11(14)12(9)15/h5-7H,3-4H2,1-2H3
InChIKeyQYVHPITUKBNDGT-UHFFFAOYSA-N
XLogP4.06
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.61
LogP ≤ 54.06
H-Bond Donors ≤ 50
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-4-chloro-7-(diethylamino)chromen-2-one?
The IUPAC name of 3-bromo-4-chloro-7-(diethylamino)chromen-2-one (CID 648878) is 3-bromo-4-chloro-7-(diethylamino)chromen-2-one.
What is the SMILES notation for 3-bromo-4-chloro-7-(diethylamino)chromen-2-one?
The canonical SMILES for 3-bromo-4-chloro-7-(diethylamino)chromen-2-one is CCN(CC)c1ccc2c(Cl)c(Br)c(=O)oc2c1.
What is the InChIKey of 3-bromo-4-chloro-7-(diethylamino)chromen-2-one?
The InChIKey is QYVHPITUKBNDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClNO2/c1-3-16(4-2)8-5-6-9-10(7-8)18-13(17)11(14)12(9)15/h5-7H,3-4H2,1-2H3.
What are the key properties of 3-bromo-4-chloro-7-(diethylamino)chromen-2-one?
3-bromo-4-chloro-7-(diethylamino)chromen-2-one has a molecular weight of 330.61 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloro-7-(diethylamino)chromen-2-one is sourced from PubChem (CID 648878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).