acetonitrile;[4-(dimethylamino)phenyl]boronic acid

C10H15BN2O2 — CID 159831802

IUPACacetonitrile;[4-(dimethylamino)phenyl]boronic acid
SMILESCC#N.CN(C)c1ccc(B(O)O)cc1
InChIInChI=1S/C8H12BNO2.C2H3N/c1-10(2)8-5-3-7(4-6-8)9(11)12;1-2-3/h3-6,11-12H,1-2H3;1H3
InChIKeyNNNZPLOFDGPFJG-UHFFFAOYSA-N
MW206.05 g/mol
LogP-0.04
Rot. Bonds2

About acetonitrile;[4-(dimethylamino)phenyl]boronic acid

acetonitrile;[4-(dimethylamino)phenyl]boronic acid (PubChem CID 159831802) has the molecular formula C10H15BN2O2 and a molecular weight of 206.05 g/mol. Its IUPAC name is acetonitrile;[4-(dimethylamino)phenyl]boronic acid.

Molecular Properties

Compound Nameacetonitrile;[4-(dimethylamino)phenyl]boronic acid
PubChem CID159831802
Molecular FormulaC10H15BN2O2
Molecular Weight206.05 g/mol
Exact Mass206.12
IUPAC Nameacetonitrile;[4-(dimethylamino)phenyl]boronic acid
SMILESCC#N.CN(C)c1ccc(B(O)O)cc1
InChIInChI=1S/C8H12BNO2.C2H3N/c1-10(2)8-5-3-7(4-6-8)9(11)12;1-2-3/h3-6,11-12H,1-2H3;1H3
InChIKeyNNNZPLOFDGPFJG-UHFFFAOYSA-N
XLogP-0.04
TPSA67.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.05
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]phenyl]boronic acid
CID 10017260
[6-(dimethylamino)naphthalen-2-yl]boronic acid
CID 11218173
[4-[methyl(propan-2-yl)amino]phenyl]boronic acid
CID 119088418
acetonitrile;N,N-dimethylpyridin-4-amine
CID 160806419
acetonitrile;N,N-dimethylaniline;pyrene
CID 160703197
[4-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]boronic acid
CID 142746536
[4-[(1R)-1-(dimethylamino)ethyl]phenyl]boronic acid
CID 99773385
[4-[methyl(2-oxoethyl)amino]phenyl]boronic acid
CID 152548297
[4-(dimethylamino)phenyl] cyanate
CID 143832425
2,2-bis[4-(dimethylamino)phenyl]acetonitrile
CID 12561421
4-[4-(dimethylamino)phenyl]-3,4-dihydroxybutanenitrile
CID 171901028
3-(dicyanomethylidene)-4-[4-(dimethylamino)phenyl]penta-1,4-diene-1,1,2,5,5-pentacarbonitrile
CID 102424312

Frequently Asked Questions

What is the IUPAC name of acetonitrile;[4-(dimethylamino)phenyl]boronic acid?
The IUPAC name of acetonitrile;[4-(dimethylamino)phenyl]boronic acid (CID 159831802) is acetonitrile;[4-(dimethylamino)phenyl]boronic acid.
What is the SMILES notation for acetonitrile;[4-(dimethylamino)phenyl]boronic acid?
The canonical SMILES for acetonitrile;[4-(dimethylamino)phenyl]boronic acid is CC#N.CN(C)c1ccc(B(O)O)cc1.
What is the InChIKey of acetonitrile;[4-(dimethylamino)phenyl]boronic acid?
The InChIKey is NNNZPLOFDGPFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BNO2.C2H3N/c1-10(2)8-5-3-7(4-6-8)9(11)12;1-2-3/h3-6,11-12H,1-2H3;1H3.
What are the key properties of acetonitrile;[4-(dimethylamino)phenyl]boronic acid?
acetonitrile;[4-(dimethylamino)phenyl]boronic acid has a molecular weight of 206.05 g/mol, XLogP of -0.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;[4-(dimethylamino)phenyl]boronic acid is sourced from PubChem (CID 159831802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).