3-bromo-5-fluoro-3-methyl-4H-isochromen-1-one

C10H8BrFO2 — CID 71271857

IUPAC3-bromo-5-fluoro-3-methyl-4H-isochromen-1-one
SMILESCC1(Br)Cc2c(F)cccc2C(=O)O1
InChIInChI=1S/C10H8BrFO2/c1-10(11)5-7-6(9(13)14-10)3-2-4-8(7)12/h2-4H,5H2,1H3
InChIKeyQKWMOHSYUULZAP-UHFFFAOYSA-N
MW259.07 g/mol
LogP2.65
Rot. Bonds

About 3-bromo-5-fluoro-3-methyl-4H-isochromen-1-one

3-bromo-5-fluoro-3-methyl-4H-isochromen-1-one (PubChem CID 71271857) has the molecular formula C10H8BrFO2 and a molecular weight of 259.07 g/mol. Its IUPAC name is 3-bromo-5-fluoro-3-methyl-4H-isochromen-1-one.

Molecular Properties

Compound Name3-bromo-5-fluoro-3-methyl-4H-isochromen-1-one
PubChem CID71271857
Molecular FormulaC10H8BrFO2
Molecular Weight259.07 g/mol
Exact Mass257.97
IUPAC Name3-bromo-5-fluoro-3-methyl-4H-isochromen-1-one
SMILESCC1(Br)Cc2c(F)cccc2C(=O)O1
InChIInChI=1S/C10H8BrFO2/c1-10(11)5-7-6(9(13)14-10)3-2-4-8(7)12/h2-4H,5H2,1H3
InChIKeyQKWMOHSYUULZAP-UHFFFAOYSA-N
XLogP2.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.07
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-fluoro-3-methyl-4H-isochromen-1-one?
The IUPAC name of 3-bromo-5-fluoro-3-methyl-4H-isochromen-1-one (CID 71271857) is 3-bromo-5-fluoro-3-methyl-4H-isochromen-1-one.
What is the SMILES notation for 3-bromo-5-fluoro-3-methyl-4H-isochromen-1-one?
The canonical SMILES for 3-bromo-5-fluoro-3-methyl-4H-isochromen-1-one is CC1(Br)Cc2c(F)cccc2C(=O)O1.
What is the InChIKey of 3-bromo-5-fluoro-3-methyl-4H-isochromen-1-one?
The InChIKey is QKWMOHSYUULZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrFO2/c1-10(11)5-7-6(9(13)14-10)3-2-4-8(7)12/h2-4H,5H2,1H3.
What are the key properties of 3-bromo-5-fluoro-3-methyl-4H-isochromen-1-one?
3-bromo-5-fluoro-3-methyl-4H-isochromen-1-one has a molecular weight of 259.07 g/mol, XLogP of 2.65, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-fluoro-3-methyl-4H-isochromen-1-one is sourced from PubChem (CID 71271857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).