2-bromo-5-hydroxy-2,3-dihydroinden-1-one

C9H7BrO2 — CID 71600332

IUPAC2-bromo-5-hydroxy-2,3-dihydroinden-1-one
SMILESO=C1c2ccc(O)cc2CC1Br
InChIInChI=1S/C9H7BrO2/c10-8-4-5-3-6(11)1-2-7(5)9(8)12/h1-3,8,11H,4H2
InChIKeyIAKHTBVDMSIMAF-UHFFFAOYSA-N
MW227.06 g/mol
LogP1.89
Rot. Bonds

About 2-bromo-5-hydroxy-2,3-dihydroinden-1-one

2-bromo-5-hydroxy-2,3-dihydroinden-1-one (PubChem CID 71600332) has the molecular formula C9H7BrO2 and a molecular weight of 227.06 g/mol. Its IUPAC name is 2-bromo-5-hydroxy-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-bromo-5-hydroxy-2,3-dihydroinden-1-one
PubChem CID71600332
Molecular FormulaC9H7BrO2
Molecular Weight227.06 g/mol
Exact Mass225.96
IUPAC Name2-bromo-5-hydroxy-2,3-dihydroinden-1-one
SMILESO=C1c2ccc(O)cc2CC1Br
InChIInChI=1S/C9H7BrO2/c10-8-4-5-3-6(11)1-2-7(5)9(8)12/h1-3,8,11H,4H2
InChIKeyIAKHTBVDMSIMAF-UHFFFAOYSA-N
XLogP1.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.06
LogP ≤ 51.89
H-Bond Donors ≤ 51
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 2-bromo-5-hydroxy-2,3-dihydroinden-1-one?
The IUPAC name of 2-bromo-5-hydroxy-2,3-dihydroinden-1-one (CID 71600332) is 2-bromo-5-hydroxy-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-bromo-5-hydroxy-2,3-dihydroinden-1-one?
The canonical SMILES for 2-bromo-5-hydroxy-2,3-dihydroinden-1-one is O=C1c2ccc(O)cc2CC1Br.
What is the InChIKey of 2-bromo-5-hydroxy-2,3-dihydroinden-1-one?
The InChIKey is IAKHTBVDMSIMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO2/c10-8-4-5-3-6(11)1-2-7(5)9(8)12/h1-3,8,11H,4H2.
What are the key properties of 2-bromo-5-hydroxy-2,3-dihydroinden-1-one?
2-bromo-5-hydroxy-2,3-dihydroinden-1-one has a molecular weight of 227.06 g/mol, XLogP of 1.89, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-hydroxy-2,3-dihydroinden-1-one is sourced from PubChem (CID 71600332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).