(4-isocyano-3,5-dimethylphenyl)boronic acid

C9H10BNO2 — CID 20635025

IUPAC(4-isocyano-3,5-dimethylphenyl)boronic acid
SMILES[C-]#[N+]c1c(C)cc(B(O)O)cc1C
InChIInChI=1S/C9H10BNO2/c1-6-4-8(10(12)13)5-7(2)9(6)11-3/h4-5,12-13H,1-2H3
InChIKeyMIKGBRNNBFGQGO-UHFFFAOYSA-N
MW175.00 g/mol
LogP0.53
Rot. Bonds1

About (4-isocyano-3,5-dimethylphenyl)boronic acid

(4-isocyano-3,5-dimethylphenyl)boronic acid (PubChem CID 20635025) has the molecular formula C9H10BNO2 and a molecular weight of 175.00 g/mol. Its IUPAC name is (4-isocyano-3,5-dimethylphenyl)boronic acid.

Molecular Properties

Compound Name(4-isocyano-3,5-dimethylphenyl)boronic acid
PubChem CID20635025
Molecular FormulaC9H10BNO2
Molecular Weight175.00 g/mol
Exact Mass175.08
IUPAC Name(4-isocyano-3,5-dimethylphenyl)boronic acid
SMILES[C-]#[N+]c1c(C)cc(B(O)O)cc1C
InChIInChI=1S/C9H10BNO2/c1-6-4-8(10(12)13)5-7(2)9(6)11-3/h4-5,12-13H,1-2H3
InChIKeyMIKGBRNNBFGQGO-UHFFFAOYSA-N
XLogP0.53
TPSA44.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.00
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-isocyano-3,5-dimethylphenyl)boronic acid?
The IUPAC name of (4-isocyano-3,5-dimethylphenyl)boronic acid (CID 20635025) is (4-isocyano-3,5-dimethylphenyl)boronic acid.
What is the SMILES notation for (4-isocyano-3,5-dimethylphenyl)boronic acid?
The canonical SMILES for (4-isocyano-3,5-dimethylphenyl)boronic acid is [C-]#[N+]c1c(C)cc(B(O)O)cc1C.
What is the InChIKey of (4-isocyano-3,5-dimethylphenyl)boronic acid?
The InChIKey is MIKGBRNNBFGQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BNO2/c1-6-4-8(10(12)13)5-7(2)9(6)11-3/h4-5,12-13H,1-2H3.
What are the key properties of (4-isocyano-3,5-dimethylphenyl)boronic acid?
(4-isocyano-3,5-dimethylphenyl)boronic acid has a molecular weight of 175.00 g/mol, XLogP of 0.53, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-isocyano-3,5-dimethylphenyl)boronic acid is sourced from PubChem (CID 20635025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).