2-(bromomethyl)-3-chloro-1,4-dimethoxyanthracene-9,10-dione

C17H12BrClO4 — CID 54576987

IUPAC2-(bromomethyl)-3-chloro-1,4-dimethoxyanthracene-9,10-dione
SMILESCOc1c(Cl)c(CBr)c(OC)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H12BrClO4/c1-22-16-10(7-18)13(19)17(23-2)12-11(16)14(20)8-5-3-4-6-9(8)15(12)21/h3-6H,7H2,1-2H3
InChIKeyBQMAMOLPHCOAPC-UHFFFAOYSA-N
MW395.64 g/mol
LogP4.03
Rot. Bonds3

About 2-(bromomethyl)-3-chloro-1,4-dimethoxyanthracene-9,10-dione

2-(bromomethyl)-3-chloro-1,4-dimethoxyanthracene-9,10-dione (PubChem CID 54576987) has the molecular formula C17H12BrClO4 and a molecular weight of 395.64 g/mol. Its IUPAC name is 2-(bromomethyl)-3-chloro-1,4-dimethoxyanthracene-9,10-dione.

Molecular Properties

Compound Name2-(bromomethyl)-3-chloro-1,4-dimethoxyanthracene-9,10-dione
PubChem CID54576987
Molecular FormulaC17H12BrClO4
Molecular Weight395.64 g/mol
Exact Mass393.96
IUPAC Name2-(bromomethyl)-3-chloro-1,4-dimethoxyanthracene-9,10-dione
SMILESCOc1c(Cl)c(CBr)c(OC)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H12BrClO4/c1-22-16-10(7-18)13(19)17(23-2)12-11(16)14(20)8-5-3-4-6-9(8)15(12)21/h3-6H,7H2,1-2H3
InChIKeyBQMAMOLPHCOAPC-UHFFFAOYSA-N
XLogP4.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.64
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-6-methoxybenzo[a]anthracene-7,12-dione
CID 102401480
1-[3-(diethylamino)propyl]-2,3,4-trimethoxyanthracene-9,10-dione
CID 66742729
2,3-dimethoxynaphthalene-1,4-dione;ethane
CID 144726564
4-[2-(3-bromo-1,4-dimethoxy-9,10-dioxoanthracen-2-yl)-1-hydroxyethyl]benzonitrile
CID 102482341
4,11-dimethoxy-2H-naphtho[2,3-f]indazole-5,10-dione
CID 135461959
1,2-dimethoxy-3,4-dinitroanthracene-9,10-dione
CID 154085539
(1-methoxy-9,10-dioxoanthracen-2-yl)methyl-triphenylphosphanium
CID 51056134
1-methoxy-2-(2-methylpropyl)anthracene-9,10-dione
CID 10613716
2-chloro-3-methoxynaphthalene-1,4-dione;2,3-dimethoxynaphthalene-1,4-dione
CID 70468705
diethyl 2-[(1,4-dimethoxy-3-nitro-9,10-dioxoanthracen-2-yl)methyl]propanedioate
CID 102417965
1-(hydroxymethyl)-2,4-dimethoxyanthracene-9,10-dione
CID 86099558
6-chloro-11-phenoxytetracene-5,12-dione
CID 12586342

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-3-chloro-1,4-dimethoxyanthracene-9,10-dione?
The IUPAC name of 2-(bromomethyl)-3-chloro-1,4-dimethoxyanthracene-9,10-dione (CID 54576987) is 2-(bromomethyl)-3-chloro-1,4-dimethoxyanthracene-9,10-dione.
What is the SMILES notation for 2-(bromomethyl)-3-chloro-1,4-dimethoxyanthracene-9,10-dione?
The canonical SMILES for 2-(bromomethyl)-3-chloro-1,4-dimethoxyanthracene-9,10-dione is COc1c(Cl)c(CBr)c(OC)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-(bromomethyl)-3-chloro-1,4-dimethoxyanthracene-9,10-dione?
The InChIKey is BQMAMOLPHCOAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClO4/c1-22-16-10(7-18)13(19)17(23-2)12-11(16)14(20)8-5-3-4-6-9(8)15(12)21/h3-6H,7H2,1-2H3.
What are the key properties of 2-(bromomethyl)-3-chloro-1,4-dimethoxyanthracene-9,10-dione?
2-(bromomethyl)-3-chloro-1,4-dimethoxyanthracene-9,10-dione has a molecular weight of 395.64 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-3-chloro-1,4-dimethoxyanthracene-9,10-dione is sourced from PubChem (CID 54576987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).