7-bromo-3-(2-hydroxyethyl)isochromen-1-one

C11H9BrO3 — CID 25058368

IUPAC7-bromo-3-(2-hydroxyethyl)isochromen-1-one
SMILESO=c1oc(CCO)cc2ccc(Br)cc12
InChIInChI=1S/C11H9BrO3/c12-8-2-1-7-5-9(3-4-13)15-11(14)10(7)6-8/h1-2,5-6,13H,3-4H2
InChIKeyVDMTYTLVZJVTSP-UHFFFAOYSA-N
MW269.09 g/mol
LogP2.09
Rot. Bonds2

About 7-bromo-3-(2-hydroxyethyl)isochromen-1-one

7-bromo-3-(2-hydroxyethyl)isochromen-1-one (PubChem CID 25058368) has the molecular formula C11H9BrO3 and a molecular weight of 269.09 g/mol. Its IUPAC name is 7-bromo-3-(2-hydroxyethyl)isochromen-1-one.

Molecular Properties

Compound Name7-bromo-3-(2-hydroxyethyl)isochromen-1-one
PubChem CID25058368
Molecular FormulaC11H9BrO3
Molecular Weight269.09 g/mol
Exact Mass267.97
IUPAC Name7-bromo-3-(2-hydroxyethyl)isochromen-1-one
SMILESO=c1oc(CCO)cc2ccc(Br)cc12
InChIInChI=1S/C11H9BrO3/c12-8-2-1-7-5-9(3-4-13)15-11(14)10(7)6-8/h1-2,5-6,13H,3-4H2
InChIKeyVDMTYTLVZJVTSP-UHFFFAOYSA-N
XLogP2.09
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.09
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-(2-hydroxyethyl)isochromen-1-one?
The IUPAC name of 7-bromo-3-(2-hydroxyethyl)isochromen-1-one (CID 25058368) is 7-bromo-3-(2-hydroxyethyl)isochromen-1-one.
What is the SMILES notation for 7-bromo-3-(2-hydroxyethyl)isochromen-1-one?
The canonical SMILES for 7-bromo-3-(2-hydroxyethyl)isochromen-1-one is O=c1oc(CCO)cc2ccc(Br)cc12.
What is the InChIKey of 7-bromo-3-(2-hydroxyethyl)isochromen-1-one?
The InChIKey is VDMTYTLVZJVTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrO3/c12-8-2-1-7-5-9(3-4-13)15-11(14)10(7)6-8/h1-2,5-6,13H,3-4H2.
What are the key properties of 7-bromo-3-(2-hydroxyethyl)isochromen-1-one?
7-bromo-3-(2-hydroxyethyl)isochromen-1-one has a molecular weight of 269.09 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-(2-hydroxyethyl)isochromen-1-one is sourced from PubChem (CID 25058368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).