(2-formyl-5-methoxyphenyl)-methylborinic acid

C9H11BO3 — CID 58916121

IUPAC(2-formyl-5-methoxyphenyl)-methylborinic acid
SMILESCOc1ccc(C=O)c(B(C)O)c1
InChIInChI=1S/C9H11BO3/c1-10(12)9-5-8(13-2)4-3-7(9)6-11/h3-6,12H,1-2H3
InChIKeyGGJZVZIYRADCIP-UHFFFAOYSA-N
MW178.00 g/mol
LogP0.33
Rot. Bonds3

About (2-formyl-5-methoxyphenyl)-methylborinic acid

(2-formyl-5-methoxyphenyl)-methylborinic acid (PubChem CID 58916121) has the molecular formula C9H11BO3 and a molecular weight of 178.00 g/mol. Its IUPAC name is (2-formyl-5-methoxyphenyl)-methylborinic acid.

Molecular Properties

Compound Name(2-formyl-5-methoxyphenyl)-methylborinic acid
PubChem CID58916121
Molecular FormulaC9H11BO3
Molecular Weight178.00 g/mol
Exact Mass178.08
IUPAC Name(2-formyl-5-methoxyphenyl)-methylborinic acid
SMILESCOc1ccc(C=O)c(B(C)O)c1
InChIInChI=1S/C9H11BO3/c1-10(12)9-5-8(13-2)4-3-7(9)6-11/h3-6,12H,1-2H3
InChIKeyGGJZVZIYRADCIP-UHFFFAOYSA-N
XLogP0.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.00
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-formyl-5-methoxyphenyl)-trimethylazanium
CID 57461915
2-(2-formyl-5-methoxyphenyl)-2-oxoacetic acid
CID 117297040
2-(2,2-dimethylpropanoyl)-4-methoxybenzaldehyde
CID 173118592
2-(fluoromethyl)-4-methoxybenzaldehyde
CID 141044211
2-(5-hydroxypentoxy)-4-methoxybenzaldehyde
CID 55053388
2-(1,2-dihydroxy-3-sulfanylpropyl)-4-methoxybenzaldehyde
CID 170820165
3-(2-formyl-4-methoxyphenyl)prop-2-enamide
CID 169481996
3-hydroxy-6-methoxynaphthalene-2-carbaldehyde
CID 130034455
2-[2-(2-hydroxyethoxy)ethoxy]-4-methoxybenzaldehyde
CID 61269601
4-methoxy-2-(3-methoxyphenoxy)benzaldehyde
CID 122403845
4-methoxy-2-(triaminomethoxy)benzaldehyde
CID 89196601
4-(2-formyl-5-methoxyphenyl)-3,4-dihydroxybutanoic acid
CID 171877964

Frequently Asked Questions

What is the IUPAC name of (2-formyl-5-methoxyphenyl)-methylborinic acid?
The IUPAC name of (2-formyl-5-methoxyphenyl)-methylborinic acid (CID 58916121) is (2-formyl-5-methoxyphenyl)-methylborinic acid.
What is the SMILES notation for (2-formyl-5-methoxyphenyl)-methylborinic acid?
The canonical SMILES for (2-formyl-5-methoxyphenyl)-methylborinic acid is COc1ccc(C=O)c(B(C)O)c1.
What is the InChIKey of (2-formyl-5-methoxyphenyl)-methylborinic acid?
The InChIKey is GGJZVZIYRADCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BO3/c1-10(12)9-5-8(13-2)4-3-7(9)6-11/h3-6,12H,1-2H3.
What are the key properties of (2-formyl-5-methoxyphenyl)-methylborinic acid?
(2-formyl-5-methoxyphenyl)-methylborinic acid has a molecular weight of 178.00 g/mol, XLogP of 0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-formyl-5-methoxyphenyl)-methylborinic acid is sourced from PubChem (CID 58916121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).