[4-(2,2-dimethylpropoxy)-3-isocyanophenyl]boronic acid

C12H16BNO3 — CID 58516378

IUPAC[4-(2,2-dimethylpropoxy)-3-isocyanophenyl]boronic acid
SMILES[C-]#[N+]c1cc(B(O)O)ccc1OCC(C)(C)C
InChIInChI=1S/C12H16BNO3/c1-12(2,3)8-17-11-6-5-9(13(15)16)7-10(11)14-4/h5-7,15-16H,8H2,1-3H3
InChIKeyNAIOOXSDUVIEDH-UHFFFAOYSA-N
MW233.08 g/mol
LogP1.34
Rot. Bonds3

About [4-(2,2-dimethylpropoxy)-3-isocyanophenyl]boronic acid

[4-(2,2-dimethylpropoxy)-3-isocyanophenyl]boronic acid (PubChem CID 58516378) has the molecular formula C12H16BNO3 and a molecular weight of 233.08 g/mol. Its IUPAC name is [4-(2,2-dimethylpropoxy)-3-isocyanophenyl]boronic acid.

Molecular Properties

Compound Name[4-(2,2-dimethylpropoxy)-3-isocyanophenyl]boronic acid
PubChem CID58516378
Molecular FormulaC12H16BNO3
Molecular Weight233.08 g/mol
Exact Mass233.12
IUPAC Name[4-(2,2-dimethylpropoxy)-3-isocyanophenyl]boronic acid
SMILES[C-]#[N+]c1cc(B(O)O)ccc1OCC(C)(C)C
InChIInChI=1S/C12H16BNO3/c1-12(2,3)8-17-11-6-5-9(13(15)16)7-10(11)14-4/h5-7,15-16H,8H2,1-3H3
InChIKeyNAIOOXSDUVIEDH-UHFFFAOYSA-N
XLogP1.34
TPSA54.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.08
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2,2-dimethylpropoxy)-3-isocyanophenyl]boronic acid?
The IUPAC name of [4-(2,2-dimethylpropoxy)-3-isocyanophenyl]boronic acid (CID 58516378) is [4-(2,2-dimethylpropoxy)-3-isocyanophenyl]boronic acid.
What is the SMILES notation for [4-(2,2-dimethylpropoxy)-3-isocyanophenyl]boronic acid?
The canonical SMILES for [4-(2,2-dimethylpropoxy)-3-isocyanophenyl]boronic acid is [C-]#[N+]c1cc(B(O)O)ccc1OCC(C)(C)C.
What is the InChIKey of [4-(2,2-dimethylpropoxy)-3-isocyanophenyl]boronic acid?
The InChIKey is NAIOOXSDUVIEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BNO3/c1-12(2,3)8-17-11-6-5-9(13(15)16)7-10(11)14-4/h5-7,15-16H,8H2,1-3H3.
What are the key properties of [4-(2,2-dimethylpropoxy)-3-isocyanophenyl]boronic acid?
[4-(2,2-dimethylpropoxy)-3-isocyanophenyl]boronic acid has a molecular weight of 233.08 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-dimethylpropoxy)-3-isocyanophenyl]boronic acid is sourced from PubChem (CID 58516378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).