5-bromo-3,4-dihydroisochromen-1-one

C9H7BrO2 — CID 118407465

IUPAC5-bromo-3,4-dihydroisochromen-1-one
SMILESO=C1OCCc2c(Br)cccc21
InChIInChI=1S/C9H7BrO2/c10-8-3-1-2-7-6(8)4-5-12-9(7)11/h1-3H,4-5H2
InChIKeyFUMLPTOXTGCROI-UHFFFAOYSA-N
MW227.06 g/mol
LogP2.16
Rot. Bonds

About 5-bromo-3,4-dihydroisochromen-1-one

5-bromo-3,4-dihydroisochromen-1-one (PubChem CID 118407465) has the molecular formula C9H7BrO2 and a molecular weight of 227.06 g/mol. Its IUPAC name is 5-bromo-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name5-bromo-3,4-dihydroisochromen-1-one
PubChem CID118407465
Molecular FormulaC9H7BrO2
Molecular Weight227.06 g/mol
Exact Mass225.96
IUPAC Name5-bromo-3,4-dihydroisochromen-1-one
SMILESO=C1OCCc2c(Br)cccc21
InChIInChI=1S/C9H7BrO2/c10-8-3-1-2-7-6(8)4-5-12-9(7)11/h1-3H,4-5H2
InChIKeyFUMLPTOXTGCROI-UHFFFAOYSA-N
XLogP2.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.06
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3,4-dihydroisochromen-1-one?
The IUPAC name of 5-bromo-3,4-dihydroisochromen-1-one (CID 118407465) is 5-bromo-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 5-bromo-3,4-dihydroisochromen-1-one?
The canonical SMILES for 5-bromo-3,4-dihydroisochromen-1-one is O=C1OCCc2c(Br)cccc21.
What is the InChIKey of 5-bromo-3,4-dihydroisochromen-1-one?
The InChIKey is FUMLPTOXTGCROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO2/c10-8-3-1-2-7-6(8)4-5-12-9(7)11/h1-3H,4-5H2.
What are the key properties of 5-bromo-3,4-dihydroisochromen-1-one?
5-bromo-3,4-dihydroisochromen-1-one has a molecular weight of 227.06 g/mol, XLogP of 2.16, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 118407465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).