3-(bromomethyl)-6-chlorochromen-2-one

C10H6BrClO2 — CID 122396911

IUPAC3-(bromomethyl)-6-chlorochromen-2-one
SMILESO=c1oc2ccc(Cl)cc2cc1CBr
InChIInChI=1S/C10H6BrClO2/c11-5-7-3-6-4-8(12)1-2-9(6)14-10(7)13/h1-4H,5H2
InChIKeyKQMIWGGHCMUBKP-UHFFFAOYSA-N
MW273.51 g/mol
LogP3.34
Rot. Bonds1

About 3-(bromomethyl)-6-chlorochromen-2-one

3-(bromomethyl)-6-chlorochromen-2-one (PubChem CID 122396911) has the molecular formula C10H6BrClO2 and a molecular weight of 273.51 g/mol. Its IUPAC name is 3-(bromomethyl)-6-chlorochromen-2-one.

Molecular Properties

Compound Name3-(bromomethyl)-6-chlorochromen-2-one
PubChem CID122396911
Molecular FormulaC10H6BrClO2
Molecular Weight273.51 g/mol
Exact Mass271.92
IUPAC Name3-(bromomethyl)-6-chlorochromen-2-one
SMILESO=c1oc2ccc(Cl)cc2cc1CBr
InChIInChI=1S/C10H6BrClO2/c11-5-7-3-6-4-8(12)1-2-9(6)14-10(7)13/h1-4H,5H2
InChIKeyKQMIWGGHCMUBKP-UHFFFAOYSA-N
XLogP3.34
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.51
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-6-chlorochromen-2-one?
The IUPAC name of 3-(bromomethyl)-6-chlorochromen-2-one (CID 122396911) is 3-(bromomethyl)-6-chlorochromen-2-one.
What is the SMILES notation for 3-(bromomethyl)-6-chlorochromen-2-one?
The canonical SMILES for 3-(bromomethyl)-6-chlorochromen-2-one is O=c1oc2ccc(Cl)cc2cc1CBr.
What is the InChIKey of 3-(bromomethyl)-6-chlorochromen-2-one?
The InChIKey is KQMIWGGHCMUBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrClO2/c11-5-7-3-6-4-8(12)1-2-9(6)14-10(7)13/h1-4H,5H2.
What are the key properties of 3-(bromomethyl)-6-chlorochromen-2-one?
3-(bromomethyl)-6-chlorochromen-2-one has a molecular weight of 273.51 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-6-chlorochromen-2-one is sourced from PubChem (CID 122396911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).