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

C16H12O3 — CID 3035279

IUPAC2-(hydroxymethyl)-2-phenylindene-1,3-dione
SMILESO=C1c2ccccc2C(=O)C1(CO)c1ccccc1
InChIInChI=1S/C16H12O3/c17-10-16(11-6-2-1-3-7-11)14(18)12-8-4-5-9-13(12)15(16)19/h1-9,17H,10H2
InChIKeyDHGLVPJIAJCZNX-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.00
Rot. Bonds2

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

2-(hydroxymethyl)-2-phenylindene-1,3-dione (PubChem CID 3035279) has the molecular formula C16H12O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-phenylindene-1,3-dione.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-phenylindene-1,3-dione
PubChem CID3035279
Molecular FormulaC16H12O3
Molecular Weight252.27 g/mol
Exact Mass252.08
IUPAC Name2-(hydroxymethyl)-2-phenylindene-1,3-dione
SMILESO=C1c2ccccc2C(=O)C1(CO)c1ccccc1
InChIInChI=1S/C16H12O3/c17-10-16(11-6-2-1-3-7-11)14(18)12-8-4-5-9-13(12)15(16)19/h1-9,17H,10H2
InChIKeyDHGLVPJIAJCZNX-UHFFFAOYSA-N
XLogP2.00
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.00
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-phenylindene-1,3-dione?
The IUPAC name of 2-(hydroxymethyl)-2-phenylindene-1,3-dione (CID 3035279) is 2-(hydroxymethyl)-2-phenylindene-1,3-dione.
What is the SMILES notation for 2-(hydroxymethyl)-2-phenylindene-1,3-dione?
The canonical SMILES for 2-(hydroxymethyl)-2-phenylindene-1,3-dione is O=C1c2ccccc2C(=O)C1(CO)c1ccccc1.
What is the InChIKey of 2-(hydroxymethyl)-2-phenylindene-1,3-dione?
The InChIKey is DHGLVPJIAJCZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O3/c17-10-16(11-6-2-1-3-7-11)14(18)12-8-4-5-9-13(12)15(16)19/h1-9,17H,10H2.
What are the key properties of 2-(hydroxymethyl)-2-phenylindene-1,3-dione?
2-(hydroxymethyl)-2-phenylindene-1,3-dione has a molecular weight of 252.27 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-phenylindene-1,3-dione is sourced from PubChem (CID 3035279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).