(2-cyano-4-formylphenyl)boronic acid

C8H6BNO3 — CID 178013294

IUPAC(2-cyano-4-formylphenyl)boronic acid
SMILESN#Cc1cc(C=O)ccc1B(O)O
InChIInChI=1S/C8H6BNO3/c10-4-7-3-6(5-11)1-2-8(7)9(12)13/h1-3,5,12-13H
InChIKeyTUKMWXNICRYNGK-UHFFFAOYSA-N
MW174.95 g/mol
LogP-0.95
Rot. Bonds2

About (2-cyano-4-formylphenyl)boronic acid

(2-cyano-4-formylphenyl)boronic acid (PubChem CID 178013294) has the molecular formula C8H6BNO3 and a molecular weight of 174.95 g/mol. Its IUPAC name is (2-cyano-4-formylphenyl)boronic acid.

Molecular Properties

Compound Name(2-cyano-4-formylphenyl)boronic acid
PubChem CID178013294
Molecular FormulaC8H6BNO3
Molecular Weight174.95 g/mol
Exact Mass175.04
IUPAC Name(2-cyano-4-formylphenyl)boronic acid
SMILESN#Cc1cc(C=O)ccc1B(O)O
InChIInChI=1S/C8H6BNO3/c10-4-7-3-6(5-11)1-2-8(7)9(12)13/h1-3,5,12-13H
InChIKeyTUKMWXNICRYNGK-UHFFFAOYSA-N
XLogP-0.95
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.95
LogP ≤ 5-0.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(azetidin-1-yl)-5-formylbenzonitrile
CID 126980598
2-amino-5-formylbenzonitrile
CID 15067194
(2-bromo-5-formylphenyl)boronic acid
CID 71732197
(2-chloro-4-formylphenyl)boronic acid
CID 53216420
[4-formyl-2-(trifluoromethyl)phenyl]boronic acid
CID 74892466
[2-cyano-4-(trifluoromethyl)phenyl]boronic acid
CID 53216599
2-(2,5-dimethylphenoxy)-5-formylbenzonitrile
CID 114063341
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-formylbenzonitrile
CID 114063310
2-fluoro-5-formylbenzene-1,3-dicarbonitrile
CID 154726103
2-(N-(2-amino-2-oxoethyl)-2-cyano-4-formylanilino)acetamide
CID 114063273
2-(2-cyano-4-formylphenyl)-1-(diaminomethylidene)guanidine
CID 168604976
5-formyl-2-(1,2,4-triazol-1-yl)benzonitrile
CID 59509576

Frequently Asked Questions

What is the IUPAC name of (2-cyano-4-formylphenyl)boronic acid?
The IUPAC name of (2-cyano-4-formylphenyl)boronic acid (CID 178013294) is (2-cyano-4-formylphenyl)boronic acid.
What is the SMILES notation for (2-cyano-4-formylphenyl)boronic acid?
The canonical SMILES for (2-cyano-4-formylphenyl)boronic acid is N#Cc1cc(C=O)ccc1B(O)O.
What is the InChIKey of (2-cyano-4-formylphenyl)boronic acid?
The InChIKey is TUKMWXNICRYNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BNO3/c10-4-7-3-6(5-11)1-2-8(7)9(12)13/h1-3,5,12-13H.
What are the key properties of (2-cyano-4-formylphenyl)boronic acid?
(2-cyano-4-formylphenyl)boronic acid has a molecular weight of 174.95 g/mol, XLogP of -0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-4-formylphenyl)boronic acid is sourced from PubChem (CID 178013294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).