5-bromo-2-(hydroxymethyl)-2-phenylindene-1,3-dione

C16H11BrO3 — CID 3043665

IUPAC5-bromo-2-(hydroxymethyl)-2-phenylindene-1,3-dione
SMILESO=C1c2ccc(Br)cc2C(=O)C1(CO)c1ccccc1
InChIInChI=1S/C16H11BrO3/c17-11-6-7-12-13(8-11)15(20)16(9-18,14(12)19)10-4-2-1-3-5-10/h1-8,18H,9H2
InChIKeyRDKMWAGGGDAOSQ-UHFFFAOYSA-N
MW331.17 g/mol
LogP2.76
Rot. Bonds2

About 5-bromo-2-(hydroxymethyl)-2-phenylindene-1,3-dione

5-bromo-2-(hydroxymethyl)-2-phenylindene-1,3-dione (PubChem CID 3043665) has the molecular formula C16H11BrO3 and a molecular weight of 331.17 g/mol. Its IUPAC name is 5-bromo-2-(hydroxymethyl)-2-phenylindene-1,3-dione.

Molecular Properties

Compound Name5-bromo-2-(hydroxymethyl)-2-phenylindene-1,3-dione
PubChem CID3043665
Molecular FormulaC16H11BrO3
Molecular Weight331.17 g/mol
Exact Mass329.99
IUPAC Name5-bromo-2-(hydroxymethyl)-2-phenylindene-1,3-dione
SMILESO=C1c2ccc(Br)cc2C(=O)C1(CO)c1ccccc1
InChIInChI=1S/C16H11BrO3/c17-11-6-7-12-13(8-11)15(20)16(9-18,14(12)19)10-4-2-1-3-5-10/h1-8,18H,9H2
InChIKeyRDKMWAGGGDAOSQ-UHFFFAOYSA-N
XLogP2.76
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 5-bromo-2-(hydroxymethyl)-2-phenylindene-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(hydroxymethyl)-2-phenylindene-1,3-dione?
The IUPAC name of 5-bromo-2-(hydroxymethyl)-2-phenylindene-1,3-dione (CID 3043665) is 5-bromo-2-(hydroxymethyl)-2-phenylindene-1,3-dione.
What is the SMILES notation for 5-bromo-2-(hydroxymethyl)-2-phenylindene-1,3-dione?
The canonical SMILES for 5-bromo-2-(hydroxymethyl)-2-phenylindene-1,3-dione is O=C1c2ccc(Br)cc2C(=O)C1(CO)c1ccccc1.
What is the InChIKey of 5-bromo-2-(hydroxymethyl)-2-phenylindene-1,3-dione?
The InChIKey is RDKMWAGGGDAOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrO3/c17-11-6-7-12-13(8-11)15(20)16(9-18,14(12)19)10-4-2-1-3-5-10/h1-8,18H,9H2.
What are the key properties of 5-bromo-2-(hydroxymethyl)-2-phenylindene-1,3-dione?
5-bromo-2-(hydroxymethyl)-2-phenylindene-1,3-dione has a molecular weight of 331.17 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(hydroxymethyl)-2-phenylindene-1,3-dione is sourced from PubChem (CID 3043665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).