6-bromo-8-chloro-4-hydroxychromen-2-one

C9H4BrClO3 — CID 57372248

IUPAC6-bromo-8-chloro-4-hydroxychromen-2-one
SMILESO=c1cc(O)c2cc(Br)cc(Cl)c2o1
InChIInChI=1S/C9H4BrClO3/c10-4-1-5-7(12)3-8(13)14-9(5)6(11)2-4/h1-3,12H
InChIKeyXVJBVJORUASITM-UHFFFAOYSA-N
MW275.49 g/mol
LogP2.91
Rot. Bonds

About 6-bromo-8-chloro-4-hydroxychromen-2-one

6-bromo-8-chloro-4-hydroxychromen-2-one (PubChem CID 57372248) has the molecular formula C9H4BrClO3 and a molecular weight of 275.49 g/mol. Its IUPAC name is 6-bromo-8-chloro-4-hydroxychromen-2-one.

Molecular Properties

Compound Name6-bromo-8-chloro-4-hydroxychromen-2-one
PubChem CID57372248
Molecular FormulaC9H4BrClO3
Molecular Weight275.49 g/mol
Exact Mass273.90
IUPAC Name6-bromo-8-chloro-4-hydroxychromen-2-one
SMILESO=c1cc(O)c2cc(Br)cc(Cl)c2o1
InChIInChI=1S/C9H4BrClO3/c10-4-1-5-7(12)3-8(13)14-9(5)6(11)2-4/h1-3,12H
InChIKeyXVJBVJORUASITM-UHFFFAOYSA-N
XLogP2.91
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.49
LogP ≤ 52.91
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 6-bromo-8-chloro-4-hydroxychromen-2-one?
The IUPAC name of 6-bromo-8-chloro-4-hydroxychromen-2-one (CID 57372248) is 6-bromo-8-chloro-4-hydroxychromen-2-one.
What is the SMILES notation for 6-bromo-8-chloro-4-hydroxychromen-2-one?
The canonical SMILES for 6-bromo-8-chloro-4-hydroxychromen-2-one is O=c1cc(O)c2cc(Br)cc(Cl)c2o1.
What is the InChIKey of 6-bromo-8-chloro-4-hydroxychromen-2-one?
The InChIKey is XVJBVJORUASITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrClO3/c10-4-1-5-7(12)3-8(13)14-9(5)6(11)2-4/h1-3,12H.
What are the key properties of 6-bromo-8-chloro-4-hydroxychromen-2-one?
6-bromo-8-chloro-4-hydroxychromen-2-one has a molecular weight of 275.49 g/mol, XLogP of 2.91, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-chloro-4-hydroxychromen-2-one is sourced from PubChem (CID 57372248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).