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

C9H10BNO2 — CID 167728304

IUPAC(3-cyano-4,5-dimethylphenyl)boronic acid
SMILESCc1cc(B(O)O)cc(C#N)c1C
InChIInChI=1S/C9H10BNO2/c1-6-3-9(10(12)13)4-8(5-11)7(6)2/h3-4,12-13H,1-2H3
InChIKeyLSNNNQFUSMVNFM-UHFFFAOYSA-N
MW175.00 g/mol
LogP-0.15
Rot. Bonds1

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

(3-cyano-4,5-dimethylphenyl)boronic acid (PubChem CID 167728304) has the molecular formula C9H10BNO2 and a molecular weight of 175.00 g/mol. Its IUPAC name is (3-cyano-4,5-dimethylphenyl)boronic acid.

Molecular Properties

Compound Name(3-cyano-4,5-dimethylphenyl)boronic acid
PubChem CID167728304
Molecular FormulaC9H10BNO2
Molecular Weight175.00 g/mol
Exact Mass175.08
IUPAC Name(3-cyano-4,5-dimethylphenyl)boronic acid
SMILESCc1cc(B(O)O)cc(C#N)c1C
InChIInChI=1S/C9H10BNO2/c1-6-3-9(10(12)13)4-8(5-11)7(6)2/h3-4,12-13H,1-2H3
InChIKeyLSNNNQFUSMVNFM-UHFFFAOYSA-N
XLogP-0.15
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.00
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3,4,5-tricyanophenyl)boronic acid
CID 130141628
(3,4-dimethyl-5-nitrophenyl)boronic acid
CID 164643513
5-[(E)-hydroxyiminomethyl]-2,3-dimethylbenzonitrile
CID 118563839
5-(2-aminoacetyl)-2,3-dimethylbenzonitrile
CID 117281105
(5-cyano-6-oxo-1H-pyridin-3-yl)boronic acid
CID 91882730
(4-ethyl-3,5-dimethylphenyl)boronic acid
CID 46736813
3,6-dimethylbenzene-1,2,4-tricarbonitrile
CID 12732461
5-(aminooxymethyl)-2,3-dimethylbenzonitrile
CID 117277341
(4-isocyano-3,5-dimethylphenyl)boronic acid
CID 20635025
(3-cyano-4-propoxyphenyl)boronic acid
CID 53439493
(4-chloro-3-ethyl-5-methylphenyl)boronic acid
CID 164893335
CID 90215939
CID 90215939

Frequently Asked Questions

What is the IUPAC name of (3-cyano-4,5-dimethylphenyl)boronic acid?
The IUPAC name of (3-cyano-4,5-dimethylphenyl)boronic acid (CID 167728304) is (3-cyano-4,5-dimethylphenyl)boronic acid.
What is the SMILES notation for (3-cyano-4,5-dimethylphenyl)boronic acid?
The canonical SMILES for (3-cyano-4,5-dimethylphenyl)boronic acid is Cc1cc(B(O)O)cc(C#N)c1C.
What is the InChIKey of (3-cyano-4,5-dimethylphenyl)boronic acid?
The InChIKey is LSNNNQFUSMVNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BNO2/c1-6-3-9(10(12)13)4-8(5-11)7(6)2/h3-4,12-13H,1-2H3.
What are the key properties of (3-cyano-4,5-dimethylphenyl)boronic acid?
(3-cyano-4,5-dimethylphenyl)boronic acid has a molecular weight of 175.00 g/mol, XLogP of -0.15, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-4,5-dimethylphenyl)boronic acid is sourced from PubChem (CID 167728304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).