2-bromo-7-methylanthracene-1,4-dione

C15H9BrO2 — CID 11185688

IUPAC2-bromo-7-methylanthracene-1,4-dione
SMILESCc1ccc2cc3c(cc2c1)C(=O)C(Br)=CC3=O
InChIInChI=1S/C15H9BrO2/c1-8-2-3-9-5-11-12(6-10(9)4-8)15(18)13(16)7-14(11)17/h2-7H,1H3
InChIKeyDCGHZSATYKYPPL-UHFFFAOYSA-N
MW301.14 g/mol
LogP3.81
Rot. Bonds

About 2-bromo-7-methylanthracene-1,4-dione

2-bromo-7-methylanthracene-1,4-dione (PubChem CID 11185688) has the molecular formula C15H9BrO2 and a molecular weight of 301.14 g/mol. Its IUPAC name is 2-bromo-7-methylanthracene-1,4-dione.

Molecular Properties

Compound Name2-bromo-7-methylanthracene-1,4-dione
PubChem CID11185688
Molecular FormulaC15H9BrO2
Molecular Weight301.14 g/mol
Exact Mass299.98
IUPAC Name2-bromo-7-methylanthracene-1,4-dione
SMILESCc1ccc2cc3c(cc2c1)C(=O)C(Br)=CC3=O
InChIInChI=1S/C15H9BrO2/c1-8-2-3-9-5-11-12(6-10(9)4-8)15(18)13(16)7-14(11)17/h2-7H,1H3
InChIKeyDCGHZSATYKYPPL-UHFFFAOYSA-N
XLogP3.81
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,9-dimethylpentacene
CID 11460950
anthracene-9,10-dione;2-methylanthracene
CID 159482173
(6-bromo-5,8-dioxonaphthalen-2-yl) acetate
CID 14786564
2-(1,4-dioxoanthracen-2-yl)anthracene-1,4-dione
CID 102428384
5-bromo-2,3-dimethyl(413C)cyclohexa-2,5-diene-1,4-dione
CID 11106760
2-phenylanthracene-1,4-dione
CID 165358923
2,6-dimethylnaphthalene;propane
CID 142191183
6-methyl-2,3-dimethylidenenaphthalene
CID 123701637
2-methyl-6-(6-methylnaphthalen-2-yl)anthracene
CID 140780842
2,3-dichloro-6-methylnaphthalene
CID 21366530
lithium;hydride;2-methylnaphthalene
CID 175090071
2-bromo-6-methylnaphthalene;6-bromonaphthalen-2-ol
CID 161075260

Frequently Asked Questions

What is the IUPAC name of 2-bromo-7-methylanthracene-1,4-dione?
The IUPAC name of 2-bromo-7-methylanthracene-1,4-dione (CID 11185688) is 2-bromo-7-methylanthracene-1,4-dione.
What is the SMILES notation for 2-bromo-7-methylanthracene-1,4-dione?
The canonical SMILES for 2-bromo-7-methylanthracene-1,4-dione is Cc1ccc2cc3c(cc2c1)C(=O)C(Br)=CC3=O.
What is the InChIKey of 2-bromo-7-methylanthracene-1,4-dione?
The InChIKey is DCGHZSATYKYPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrO2/c1-8-2-3-9-5-11-12(6-10(9)4-8)15(18)13(16)7-14(11)17/h2-7H,1H3.
What are the key properties of 2-bromo-7-methylanthracene-1,4-dione?
2-bromo-7-methylanthracene-1,4-dione has a molecular weight of 301.14 g/mol, XLogP of 3.81, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-7-methylanthracene-1,4-dione is sourced from PubChem (CID 11185688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).