(2S)-5-bromo-2-hydroxy-2,3-dihydroinden-1-one

C9H7BrO2 — CID 58687126

IUPAC(2S)-5-bromo-2-hydroxy-2,3-dihydroinden-1-one
SMILESO=C1c2ccc(Br)cc2C[C@@H]1O
InChIInChI=1S/C9H7BrO2/c10-6-1-2-7-5(3-6)4-8(11)9(7)12/h1-3,8,11H,4H2/t8-/m0/s1
InChIKeyKDHNLJURZLDUJS-QMMMGPOBSA-N
MW227.06 g/mol
LogP1.55
Rot. Bonds

About (2S)-5-bromo-2-hydroxy-2,3-dihydroinden-1-one

(2S)-5-bromo-2-hydroxy-2,3-dihydroinden-1-one (PubChem CID 58687126) has the molecular formula C9H7BrO2 and a molecular weight of 227.06 g/mol. Its IUPAC name is (2S)-5-bromo-2-hydroxy-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name(2S)-5-bromo-2-hydroxy-2,3-dihydroinden-1-one
PubChem CID58687126
Molecular FormulaC9H7BrO2
Molecular Weight227.06 g/mol
Exact Mass225.96
IUPAC Name(2S)-5-bromo-2-hydroxy-2,3-dihydroinden-1-one
SMILESO=C1c2ccc(Br)cc2C[C@@H]1O
InChIInChI=1S/C9H7BrO2/c10-6-1-2-7-5(3-6)4-8(11)9(7)12/h1-3,8,11H,4H2/t8-/m0/s1
InChIKeyKDHNLJURZLDUJS-QMMMGPOBSA-N
XLogP1.55
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 ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-bromo-2-hydroxy-2,3-dihydroinden-1-one?
The IUPAC name of (2S)-5-bromo-2-hydroxy-2,3-dihydroinden-1-one (CID 58687126) is (2S)-5-bromo-2-hydroxy-2,3-dihydroinden-1-one.
What is the SMILES notation for (2S)-5-bromo-2-hydroxy-2,3-dihydroinden-1-one?
The canonical SMILES for (2S)-5-bromo-2-hydroxy-2,3-dihydroinden-1-one is O=C1c2ccc(Br)cc2C[C@@H]1O.
What is the InChIKey of (2S)-5-bromo-2-hydroxy-2,3-dihydroinden-1-one?
The InChIKey is KDHNLJURZLDUJS-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H7BrO2/c10-6-1-2-7-5(3-6)4-8(11)9(7)12/h1-3,8,11H,4H2/t8-/m0/s1.
What are the key properties of (2S)-5-bromo-2-hydroxy-2,3-dihydroinden-1-one?
(2S)-5-bromo-2-hydroxy-2,3-dihydroinden-1-one has a molecular weight of 227.06 g/mol, XLogP of 1.55, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-bromo-2-hydroxy-2,3-dihydroinden-1-one is sourced from PubChem (CID 58687126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).