9-bromo-3,3-dimethylbenzo[f]chromene-7,8,10-trione

C15H11BrO4 — CID 11544552

IUPAC9-bromo-3,3-dimethylbenzo[f]chromene-7,8,10-trione
SMILESCC1(C)C=Cc2c(ccc3c2C(=O)C(Br)C(=O)C3=O)O1
InChIInChI=1S/C15H11BrO4/c1-15(2)6-5-7-9(20-15)4-3-8-10(7)13(18)11(16)14(19)12(8)17/h3-6,11H,1-2H3
InChIKeyMBZJHLBKRYHZSE-UHFFFAOYSA-N
MW335.15 g/mol
LogP2.58
Rot. Bonds

About 9-bromo-3,3-dimethylbenzo[f]chromene-7,8,10-trione

9-bromo-3,3-dimethylbenzo[f]chromene-7,8,10-trione (PubChem CID 11544552) has the molecular formula C15H11BrO4 and a molecular weight of 335.15 g/mol. Its IUPAC name is 9-bromo-3,3-dimethylbenzo[f]chromene-7,8,10-trione.

Molecular Properties

Compound Name9-bromo-3,3-dimethylbenzo[f]chromene-7,8,10-trione
PubChem CID11544552
Molecular FormulaC15H11BrO4
Molecular Weight335.15 g/mol
Exact Mass333.98
IUPAC Name9-bromo-3,3-dimethylbenzo[f]chromene-7,8,10-trione
SMILESCC1(C)C=Cc2c(ccc3c2C(=O)C(Br)C(=O)C3=O)O1
InChIInChI=1S/C15H11BrO4/c1-15(2)6-5-7-9(20-15)4-3-8-10(7)13(18)11(16)14(19)12(8)17/h3-6,11H,1-2H3
InChIKeyMBZJHLBKRYHZSE-UHFFFAOYSA-N
XLogP2.58
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.15
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-3,3-dimethylbenzo[f]chromene-7,8,10-trione?
The IUPAC name of 9-bromo-3,3-dimethylbenzo[f]chromene-7,8,10-trione (CID 11544552) is 9-bromo-3,3-dimethylbenzo[f]chromene-7,8,10-trione.
What is the SMILES notation for 9-bromo-3,3-dimethylbenzo[f]chromene-7,8,10-trione?
The canonical SMILES for 9-bromo-3,3-dimethylbenzo[f]chromene-7,8,10-trione is CC1(C)C=Cc2c(ccc3c2C(=O)C(Br)C(=O)C3=O)O1.
What is the InChIKey of 9-bromo-3,3-dimethylbenzo[f]chromene-7,8,10-trione?
The InChIKey is MBZJHLBKRYHZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrO4/c1-15(2)6-5-7-9(20-15)4-3-8-10(7)13(18)11(16)14(19)12(8)17/h3-6,11H,1-2H3.
What are the key properties of 9-bromo-3,3-dimethylbenzo[f]chromene-7,8,10-trione?
9-bromo-3,3-dimethylbenzo[f]chromene-7,8,10-trione has a molecular weight of 335.15 g/mol, XLogP of 2.58, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-3,3-dimethylbenzo[f]chromene-7,8,10-trione is sourced from PubChem (CID 11544552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).