(2-formyl-3,5-dimethoxyphenyl)boronic acid

C9H11BO5 — CID 74890628

IUPAC(2-formyl-3,5-dimethoxyphenyl)boronic acid
SMILESCOc1cc(OC)c(C=O)c(B(O)O)c1
InChIInChI=1S/C9H11BO5/c1-14-6-3-8(10(12)13)7(5-11)9(4-6)15-2/h3-5,12-13H,1-2H3
InChIKeyCEDOKIIRVBABOG-UHFFFAOYSA-N
MW209.99 g/mol
LogP-0.80
Rot. Bonds4

About (2-formyl-3,5-dimethoxyphenyl)boronic acid

(2-formyl-3,5-dimethoxyphenyl)boronic acid (PubChem CID 74890628) has the molecular formula C9H11BO5 and a molecular weight of 209.99 g/mol. Its IUPAC name is (2-formyl-3,5-dimethoxyphenyl)boronic acid.

Molecular Properties

Compound Name(2-formyl-3,5-dimethoxyphenyl)boronic acid
PubChem CID74890628
Molecular FormulaC9H11BO5
Molecular Weight209.99 g/mol
Exact Mass210.07
IUPAC Name(2-formyl-3,5-dimethoxyphenyl)boronic acid
SMILESCOc1cc(OC)c(C=O)c(B(O)O)c1
InChIInChI=1S/C9H11BO5/c1-14-6-3-8(10(12)13)7(5-11)9(4-6)15-2/h3-5,12-13H,1-2H3
InChIKeyCEDOKIIRVBABOG-UHFFFAOYSA-N
XLogP-0.80
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.99
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

lithium 2-methanidyl-4,6-dimethoxybenzaldehyde
CID 10103889
2-hydroxy-3,5-dimethoxybenzaldehyde
CID 7172046
3,5-dimethoxy-2-methylbenzaldehyde
CID 10214428
2-bromo-4,6-dihydroxybenzaldehyde;2-bromo-4,6-dimethoxybenzaldehyde;tribromoborane
CID 157293715
(1-formyl-6,7-dimethoxynaphthalen-2-yl)boronic acid
CID 18399681
CID 89013330
CID 89013330
CID 101022784
CID 101022784
(2-formyl-5-methoxyphenyl)-methylborinic acid
CID 58916121
(2E,4E)-3-methyl-5-(2,4,6-trimethoxyphenyl)penta-2,4-dienal
CID 51040851
(4-formyl-3-hydroxy-5-methoxyphenyl) acetate
CID 141315375
1,3,5-trimethoxy-2-[(E)-prop-1-enyl]benzene
CID 643381
2,6-dimethoxy-4-propoxybenzaldehyde
CID 138453658

Frequently Asked Questions

What is the IUPAC name of (2-formyl-3,5-dimethoxyphenyl)boronic acid?
The IUPAC name of (2-formyl-3,5-dimethoxyphenyl)boronic acid (CID 74890628) is (2-formyl-3,5-dimethoxyphenyl)boronic acid.
What is the SMILES notation for (2-formyl-3,5-dimethoxyphenyl)boronic acid?
The canonical SMILES for (2-formyl-3,5-dimethoxyphenyl)boronic acid is COc1cc(OC)c(C=O)c(B(O)O)c1.
What is the InChIKey of (2-formyl-3,5-dimethoxyphenyl)boronic acid?
The InChIKey is CEDOKIIRVBABOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BO5/c1-14-6-3-8(10(12)13)7(5-11)9(4-6)15-2/h3-5,12-13H,1-2H3.
What are the key properties of (2-formyl-3,5-dimethoxyphenyl)boronic acid?
(2-formyl-3,5-dimethoxyphenyl)boronic acid has a molecular weight of 209.99 g/mol, XLogP of -0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-formyl-3,5-dimethoxyphenyl)boronic acid is sourced from PubChem (CID 74890628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).