(6-bromo-5,8-dioxonaphthalen-2-yl) acetate

C12H7BrO4 — CID 14786564

IUPAC(6-bromo-5,8-dioxonaphthalen-2-yl) acetate
SMILESCC(=O)Oc1ccc2c(c1)C(=O)C=C(Br)C2=O
InChIInChI=1S/C12H7BrO4/c1-6(14)17-7-2-3-8-9(4-7)11(15)5-10(13)12(8)16/h2-5H,1H3
InChIKeyBQXXMDVYXQNCRR-UHFFFAOYSA-N
MW295.09 g/mol
LogP2.27
Rot. Bonds1

About (6-bromo-5,8-dioxonaphthalen-2-yl) acetate

(6-bromo-5,8-dioxonaphthalen-2-yl) acetate (PubChem CID 14786564) has the molecular formula C12H7BrO4 and a molecular weight of 295.09 g/mol. Its IUPAC name is (6-bromo-5,8-dioxonaphthalen-2-yl) acetate.

Molecular Properties

Compound Name(6-bromo-5,8-dioxonaphthalen-2-yl) acetate
PubChem CID14786564
Molecular FormulaC12H7BrO4
Molecular Weight295.09 g/mol
Exact Mass293.95
IUPAC Name(6-bromo-5,8-dioxonaphthalen-2-yl) acetate
SMILESCC(=O)Oc1ccc2c(c1)C(=O)C=C(Br)C2=O
InChIInChI=1S/C12H7BrO4/c1-6(14)17-7-2-3-8-9(4-7)11(15)5-10(13)12(8)16/h2-5H,1H3
InChIKeyBQXXMDVYXQNCRR-UHFFFAOYSA-N
XLogP2.27
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.09
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (6-bromo-5,8-dioxonaphthalen-2-yl) acetate with MolForge

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

Launch Full Analysis

Related Compounds

(5,8-diacetyloxy-9,10-dioxoanthracen-2-yl) acetate
CID 57062472
(2-bromo-3-oxo-1-phenylinden-5-yl) acetate
CID 70313241
[2-bromo-1-(3,5-difluorophenyl)-3-oxoinden-5-yl] acetate
CID 70314444
(1,3-dibromoazulen-5-yl) acetate
CID 23261467
[4-[(1,4-dioxonaphthalen-2-yl)amino]phenyl] acetate
CID 10518794
[6-(4-methylpentyl)-1,4-dioxonaphthalen-2-yl] acetate
CID 11808737
[4-(4-acetyloxy-2-propylphenyl)-3-propylphenyl] acetate
CID 102006253
[2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate
CID 3916059
(4-oxo-2,3-dihydrochromen-7-yl) acetate
CID 3498336
(4-acetyloxy-9,10-dioxoanthracen-2-yl) acetate
CID 3754690
(3-bromo-4-ethenylphenyl) acetate
CID 151856352
[(2Z)-2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate
CID 2028344

Frequently Asked Questions

What is the IUPAC name of (6-bromo-5,8-dioxonaphthalen-2-yl) acetate?
The IUPAC name of (6-bromo-5,8-dioxonaphthalen-2-yl) acetate (CID 14786564) is (6-bromo-5,8-dioxonaphthalen-2-yl) acetate.
What is the SMILES notation for (6-bromo-5,8-dioxonaphthalen-2-yl) acetate?
The canonical SMILES for (6-bromo-5,8-dioxonaphthalen-2-yl) acetate is CC(=O)Oc1ccc2c(c1)C(=O)C=C(Br)C2=O.
What is the InChIKey of (6-bromo-5,8-dioxonaphthalen-2-yl) acetate?
The InChIKey is BQXXMDVYXQNCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrO4/c1-6(14)17-7-2-3-8-9(4-7)11(15)5-10(13)12(8)16/h2-5H,1H3.
What are the key properties of (6-bromo-5,8-dioxonaphthalen-2-yl) acetate?
(6-bromo-5,8-dioxonaphthalen-2-yl) acetate has a molecular weight of 295.09 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-5,8-dioxonaphthalen-2-yl) acetate is sourced from PubChem (CID 14786564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).