(2,4-dimethylphenyl)boronic acid;formaldehyde

C9H13BO3 — CID 71307086

IUPAC(2,4-dimethylphenyl)boronic acid;formaldehyde
SMILESC=O.Cc1ccc(B(O)O)c(C)c1
InChIInChI=1S/C8H11BO2.CH2O/c1-6-3-4-8(9(10)11)7(2)5-6;1-2/h3-5,10-11H,1-2H3;1H2
InChIKeySRBPEJPJULWMMT-UHFFFAOYSA-N
MW180.01 g/mol
LogP-0.20
Rot. Bonds1

About (2,4-dimethylphenyl)boronic acid;formaldehyde

(2,4-dimethylphenyl)boronic acid;formaldehyde (PubChem CID 71307086) has the molecular formula C9H13BO3 and a molecular weight of 180.01 g/mol. Its IUPAC name is (2,4-dimethylphenyl)boronic acid;formaldehyde.

Molecular Properties

Compound Name(2,4-dimethylphenyl)boronic acid;formaldehyde
PubChem CID71307086
Molecular FormulaC9H13BO3
Molecular Weight180.01 g/mol
Exact Mass180.10
IUPAC Name(2,4-dimethylphenyl)boronic acid;formaldehyde
SMILESC=O.Cc1ccc(B(O)O)c(C)c1
InChIInChI=1S/C8H11BO2.CH2O/c1-6-3-4-8(9(10)11)7(2)5-6;1-2/h3-5,10-11H,1-2H3;1H2
InChIKeySRBPEJPJULWMMT-UHFFFAOYSA-N
XLogP-0.20
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.01
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl)boronic acid;formaldehyde?
The IUPAC name of (2,4-dimethylphenyl)boronic acid;formaldehyde (CID 71307086) is (2,4-dimethylphenyl)boronic acid;formaldehyde.
What is the SMILES notation for (2,4-dimethylphenyl)boronic acid;formaldehyde?
The canonical SMILES for (2,4-dimethylphenyl)boronic acid;formaldehyde is C=O.Cc1ccc(B(O)O)c(C)c1.
What is the InChIKey of (2,4-dimethylphenyl)boronic acid;formaldehyde?
The InChIKey is SRBPEJPJULWMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BO2.CH2O/c1-6-3-4-8(9(10)11)7(2)5-6;1-2/h3-5,10-11H,1-2H3;1H2.
What are the key properties of (2,4-dimethylphenyl)boronic acid;formaldehyde?
(2,4-dimethylphenyl)boronic acid;formaldehyde has a molecular weight of 180.01 g/mol, XLogP of -0.20, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenyl)boronic acid;formaldehyde is sourced from PubChem (CID 71307086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).