5-bromo-2-(hydroxymethyl)-2-naphthalen-2-ylindene-1,3-dione

C20H13BrO3 — CID 3043666

IUPAC5-bromo-2-(hydroxymethyl)-2-naphthalen-2-ylindene-1,3-dione
SMILESO=C1c2ccc(Br)cc2C(=O)C1(CO)c1ccc2ccccc2c1
InChIInChI=1S/C20H13BrO3/c21-15-7-8-16-17(10-15)19(24)20(11-22,18(16)23)14-6-5-12-3-1-2-4-13(12)9-14/h1-10,22H,11H2
InChIKeyNAUPLNAUWCTBOT-UHFFFAOYSA-N
MW381.23 g/mol
LogP3.91
Rot. Bonds2

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

5-bromo-2-(hydroxymethyl)-2-naphthalen-2-ylindene-1,3-dione (PubChem CID 3043666) has the molecular formula C20H13BrO3 and a molecular weight of 381.23 g/mol. Its IUPAC name is 5-bromo-2-(hydroxymethyl)-2-naphthalen-2-ylindene-1,3-dione.

Molecular Properties

Compound Name5-bromo-2-(hydroxymethyl)-2-naphthalen-2-ylindene-1,3-dione
PubChem CID3043666
Molecular FormulaC20H13BrO3
Molecular Weight381.23 g/mol
Exact Mass380.00
IUPAC Name5-bromo-2-(hydroxymethyl)-2-naphthalen-2-ylindene-1,3-dione
SMILESO=C1c2ccc(Br)cc2C(=O)C1(CO)c1ccc2ccccc2c1
InChIInChI=1S/C20H13BrO3/c21-15-7-8-16-17(10-15)19(24)20(11-22,18(16)23)14-6-5-12-3-1-2-4-13(12)9-14/h1-10,22H,11H2
InChIKeyNAUPLNAUWCTBOT-UHFFFAOYSA-N
XLogP3.91
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.23
LogP ≤ 53.91
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 5-bromo-2-(hydroxymethyl)-2-naphthalen-2-ylindene-1,3-dione?
The IUPAC name of 5-bromo-2-(hydroxymethyl)-2-naphthalen-2-ylindene-1,3-dione (CID 3043666) is 5-bromo-2-(hydroxymethyl)-2-naphthalen-2-ylindene-1,3-dione.
What is the SMILES notation for 5-bromo-2-(hydroxymethyl)-2-naphthalen-2-ylindene-1,3-dione?
The canonical SMILES for 5-bromo-2-(hydroxymethyl)-2-naphthalen-2-ylindene-1,3-dione is O=C1c2ccc(Br)cc2C(=O)C1(CO)c1ccc2ccccc2c1.
What is the InChIKey of 5-bromo-2-(hydroxymethyl)-2-naphthalen-2-ylindene-1,3-dione?
The InChIKey is NAUPLNAUWCTBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrO3/c21-15-7-8-16-17(10-15)19(24)20(11-22,18(16)23)14-6-5-12-3-1-2-4-13(12)9-14/h1-10,22H,11H2.
What are the key properties of 5-bromo-2-(hydroxymethyl)-2-naphthalen-2-ylindene-1,3-dione?
5-bromo-2-(hydroxymethyl)-2-naphthalen-2-ylindene-1,3-dione has a molecular weight of 381.23 g/mol, XLogP of 3.91, 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-naphthalen-2-ylindene-1,3-dione is sourced from PubChem (CID 3043666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).