methyl 4-(3-bromo-5-hydroxy-1,4-dioxonaphthalen-2-yl)-3-oxobutanoate

C15H11BrO6 — CID 14786570

IUPACmethyl 4-(3-bromo-5-hydroxy-1,4-dioxonaphthalen-2-yl)-3-oxobutanoate
SMILESCOC(=O)CC(=O)CC1=C(Br)C(=O)c2c(O)cccc2C1=O
InChIInChI=1S/C15H11BrO6/c1-22-11(19)6-7(17)5-9-13(16)15(21)12-8(14(9)20)3-2-4-10(12)18/h2-4,18H,5-6H2,1H3
InChIKeyGZMABDNNUDOGIV-UHFFFAOYSA-N
MW367.15 g/mol
LogP1.94
Rot. Bonds4

About methyl 4-(3-bromo-5-hydroxy-1,4-dioxonaphthalen-2-yl)-3-oxobutanoate

methyl 4-(3-bromo-5-hydroxy-1,4-dioxonaphthalen-2-yl)-3-oxobutanoate (PubChem CID 14786570) has the molecular formula C15H11BrO6 and a molecular weight of 367.15 g/mol. Its IUPAC name is methyl 4-(3-bromo-5-hydroxy-1,4-dioxonaphthalen-2-yl)-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(3-bromo-5-hydroxy-1,4-dioxonaphthalen-2-yl)-3-oxobutanoate
PubChem CID14786570
Molecular FormulaC15H11BrO6
Molecular Weight367.15 g/mol
Exact Mass365.97
IUPAC Namemethyl 4-(3-bromo-5-hydroxy-1,4-dioxonaphthalen-2-yl)-3-oxobutanoate
SMILESCOC(=O)CC(=O)CC1=C(Br)C(=O)c2c(O)cccc2C1=O
InChIInChI=1S/C15H11BrO6/c1-22-11(19)6-7(17)5-9-13(16)15(21)12-8(14(9)20)3-2-4-10(12)18/h2-4,18H,5-6H2,1H3
InChIKeyGZMABDNNUDOGIV-UHFFFAOYSA-N
XLogP1.94
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.15
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-3-heptyl-5-hydroxynaphthalene-1,4-dione
CID 3829519
methyl 4-(1,5-dihydroxy-3,4-dioxonaphthalen-2-yl)-3-hydroxybutanoate
CID 14378521
1-chloro-5-hydroxyanthracene-9,10-dione
CID 12631756
methyl 2-(1,4-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)acetate
CID 95931027
methyl 3,8-dihydroxy-9,10-dioxoanthracene-2-carboxylate
CID 101398505
4,8-dihydroxy-3-(2-oxopropyl)naphthalene-1,2-dione
CID 14378524
methyl 2-[2-hydroxy-3-(2-methoxy-2-oxoethyl)phenyl]acetate
CID 19356446
methyl 3-oxo-4-thiophen-2-ylbutanoate
CID 165358561
1-hydroxy-7-methoxyanthracene-9,10-dione
CID 10515079
1-hydroxy-5-methylanthracene-9,10-dione
CID 10490094
CID 158452185
CID 158452185
2-chloro-5-hydroxy-3-(4-methoxyphenyl)naphthalene-1,4-dione
CID 10639031

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-bromo-5-hydroxy-1,4-dioxonaphthalen-2-yl)-3-oxobutanoate?
The IUPAC name of methyl 4-(3-bromo-5-hydroxy-1,4-dioxonaphthalen-2-yl)-3-oxobutanoate (CID 14786570) is methyl 4-(3-bromo-5-hydroxy-1,4-dioxonaphthalen-2-yl)-3-oxobutanoate.
What is the SMILES notation for methyl 4-(3-bromo-5-hydroxy-1,4-dioxonaphthalen-2-yl)-3-oxobutanoate?
The canonical SMILES for methyl 4-(3-bromo-5-hydroxy-1,4-dioxonaphthalen-2-yl)-3-oxobutanoate is COC(=O)CC(=O)CC1=C(Br)C(=O)c2c(O)cccc2C1=O.
What is the InChIKey of methyl 4-(3-bromo-5-hydroxy-1,4-dioxonaphthalen-2-yl)-3-oxobutanoate?
The InChIKey is GZMABDNNUDOGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrO6/c1-22-11(19)6-7(17)5-9-13(16)15(21)12-8(14(9)20)3-2-4-10(12)18/h2-4,18H,5-6H2,1H3.
What are the key properties of methyl 4-(3-bromo-5-hydroxy-1,4-dioxonaphthalen-2-yl)-3-oxobutanoate?
methyl 4-(3-bromo-5-hydroxy-1,4-dioxonaphthalen-2-yl)-3-oxobutanoate has a molecular weight of 367.15 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-bromo-5-hydroxy-1,4-dioxonaphthalen-2-yl)-3-oxobutanoate is sourced from PubChem (CID 14786570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).