(2E)-2-[(2-bromophenyl)methylidene]-4-hydroxy-3H-inden-1-one

C16H11BrO2 — CID 99894080

IUPAC(2E)-2-[(2-bromophenyl)methylidene]-4-hydroxy-3H-inden-1-one
SMILESO=C1/C(=C/c2ccccc2Br)Cc2c(O)cccc21
InChIInChI=1S/C16H11BrO2/c17-14-6-2-1-4-10(14)8-11-9-13-12(16(11)19)5-3-7-15(13)18/h1-8,18H,9H2/b11-8+
InChIKeyGHQLTAJSZQYAPG-DHZHZOJOSA-N
MW315.17 g/mol
LogP3.98
Rot. Bonds1

About (2E)-2-[(2-bromophenyl)methylidene]-4-hydroxy-3H-inden-1-one

(2E)-2-[(2-bromophenyl)methylidene]-4-hydroxy-3H-inden-1-one (PubChem CID 99894080) has the molecular formula C16H11BrO2 and a molecular weight of 315.17 g/mol. Its IUPAC name is (2E)-2-[(2-bromophenyl)methylidene]-4-hydroxy-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-2-[(2-bromophenyl)methylidene]-4-hydroxy-3H-inden-1-one
PubChem CID99894080
Molecular FormulaC16H11BrO2
Molecular Weight315.17 g/mol
Exact Mass313.99
IUPAC Name(2E)-2-[(2-bromophenyl)methylidene]-4-hydroxy-3H-inden-1-one
SMILESO=C1/C(=C/c2ccccc2Br)Cc2c(O)cccc21
InChIInChI=1S/C16H11BrO2/c17-14-6-2-1-4-10(14)8-11-9-13-12(16(11)19)5-3-7-15(13)18/h1-8,18H,9H2/b11-8+
InChIKeyGHQLTAJSZQYAPG-DHZHZOJOSA-N
XLogP3.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-2-[(2-bromophenyl)methylidene]-4-hydroxy-3H-inden-1-one 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 (2E)-2-[(2-bromophenyl)methylidene]-4-hydroxy-3H-inden-1-one?
The IUPAC name of (2E)-2-[(2-bromophenyl)methylidene]-4-hydroxy-3H-inden-1-one (CID 99894080) is (2E)-2-[(2-bromophenyl)methylidene]-4-hydroxy-3H-inden-1-one.
What is the SMILES notation for (2E)-2-[(2-bromophenyl)methylidene]-4-hydroxy-3H-inden-1-one?
The canonical SMILES for (2E)-2-[(2-bromophenyl)methylidene]-4-hydroxy-3H-inden-1-one is O=C1/C(=C/c2ccccc2Br)Cc2c(O)cccc21.
What is the InChIKey of (2E)-2-[(2-bromophenyl)methylidene]-4-hydroxy-3H-inden-1-one?
The InChIKey is GHQLTAJSZQYAPG-DHZHZOJOSA-N. The full InChI is InChI=1S/C16H11BrO2/c17-14-6-2-1-4-10(14)8-11-9-13-12(16(11)19)5-3-7-15(13)18/h1-8,18H,9H2/b11-8+.
What are the key properties of (2E)-2-[(2-bromophenyl)methylidene]-4-hydroxy-3H-inden-1-one?
(2E)-2-[(2-bromophenyl)methylidene]-4-hydroxy-3H-inden-1-one has a molecular weight of 315.17 g/mol, XLogP of 3.98, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2-bromophenyl)methylidene]-4-hydroxy-3H-inden-1-one is sourced from PubChem (CID 99894080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).