(3-methyl-1,4-dioxonaphthalen-2-yl)boronic acid

C11H9BO4 — CID 25197329

IUPAC(3-methyl-1,4-dioxonaphthalen-2-yl)boronic acid
SMILESCC1=C(B(O)O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C11H9BO4/c1-6-9(12(15)16)11(14)8-5-3-2-4-7(8)10(6)13/h2-5,15-16H,1H3
InChIKeyYGYRRALMIUETRN-UHFFFAOYSA-N
MW216.00 g/mol
LogP0.39
Rot. Bonds1

About (3-methyl-1,4-dioxonaphthalen-2-yl)boronic acid

(3-methyl-1,4-dioxonaphthalen-2-yl)boronic acid (PubChem CID 25197329) has the molecular formula C11H9BO4 and a molecular weight of 216.00 g/mol. Its IUPAC name is (3-methyl-1,4-dioxonaphthalen-2-yl)boronic acid.

Molecular Properties

Compound Name(3-methyl-1,4-dioxonaphthalen-2-yl)boronic acid
PubChem CID25197329
Molecular FormulaC11H9BO4
Molecular Weight216.00 g/mol
Exact Mass216.06
IUPAC Name(3-methyl-1,4-dioxonaphthalen-2-yl)boronic acid
SMILESCC1=C(B(O)O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C11H9BO4/c1-6-9(12(15)16)11(14)8-5-3-2-4-7(8)10(6)13/h2-5,15-16H,1H3
InChIKeyYGYRRALMIUETRN-UHFFFAOYSA-N
XLogP0.39
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.00
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 67824005
CID 67824005
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CID 89078504
(9-oxofluoren-4-yl)boronic acid
CID 67270754
ethane;bis(fluoren-9-one);methanol
CID 162250310
2-methyl-3-phenylinden-1-one
CID 2750462
methyl 2-methyl-3-oxoindene-1-carboxylate
CID 608758
lithium;anthracene-9,10-dione;hydride
CID 174683199
CID 66807709
CID 66807709
phenanthrene-9,10-dione
CID 6763
anthracene-9,10-dione;hydrofluoride
CID 172728823
2-(2-hydroxyphenyl)sulfanyl-3-methylnaphthalene-1,4-dione
CID 102099978
anthracene-9,10-dione;propane
CID 162068050

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1,4-dioxonaphthalen-2-yl)boronic acid?
The IUPAC name of (3-methyl-1,4-dioxonaphthalen-2-yl)boronic acid (CID 25197329) is (3-methyl-1,4-dioxonaphthalen-2-yl)boronic acid.
What is the SMILES notation for (3-methyl-1,4-dioxonaphthalen-2-yl)boronic acid?
The canonical SMILES for (3-methyl-1,4-dioxonaphthalen-2-yl)boronic acid is CC1=C(B(O)O)C(=O)c2ccccc2C1=O.
What is the InChIKey of (3-methyl-1,4-dioxonaphthalen-2-yl)boronic acid?
The InChIKey is YGYRRALMIUETRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BO4/c1-6-9(12(15)16)11(14)8-5-3-2-4-7(8)10(6)13/h2-5,15-16H,1H3.
What are the key properties of (3-methyl-1,4-dioxonaphthalen-2-yl)boronic acid?
(3-methyl-1,4-dioxonaphthalen-2-yl)boronic acid has a molecular weight of 216.00 g/mol, XLogP of 0.39, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1,4-dioxonaphthalen-2-yl)boronic acid is sourced from PubChem (CID 25197329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).