[2-chloro-4-(cyanomethyl)phenyl]boronic acid

C8H7BClNO2 — CID 75485751

IUPAC[2-chloro-4-(cyanomethyl)phenyl]boronic acid
SMILESN#CCc1ccc(B(O)O)c(Cl)c1
InChIInChI=1S/C8H7BClNO2/c10-8-5-6(3-4-11)1-2-7(8)9(12)13/h1-2,5,12-13H,3H2
InChIKeyHIBYSNJKMXZFQH-UHFFFAOYSA-N
MW195.41 g/mol
LogP0.09
Rot. Bonds2

About [2-chloro-4-(cyanomethyl)phenyl]boronic acid

[2-chloro-4-(cyanomethyl)phenyl]boronic acid (PubChem CID 75485751) has the molecular formula C8H7BClNO2 and a molecular weight of 195.41 g/mol. Its IUPAC name is [2-chloro-4-(cyanomethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[2-chloro-4-(cyanomethyl)phenyl]boronic acid
PubChem CID75485751
Molecular FormulaC8H7BClNO2
Molecular Weight195.41 g/mol
Exact Mass195.03
IUPAC Name[2-chloro-4-(cyanomethyl)phenyl]boronic acid
SMILESN#CCc1ccc(B(O)O)c(Cl)c1
InChIInChI=1S/C8H7BClNO2/c10-8-5-6(3-4-11)1-2-7(8)9(12)13/h1-2,5,12-13H,3H2
InChIKeyHIBYSNJKMXZFQH-UHFFFAOYSA-N
XLogP0.09
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.41
LogP ≤ 50.09
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

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[2-chloro-4-(2-methoxy-2-oxoethyl)phenyl]boronic acid
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2-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]acetonitrile
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3-[2-chloro-4-(cyanomethyl)phenyl]-1,1-dimethylurea
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2-(3,5-dichloro-4-iodophenyl)acetonitrile
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CID 83271769
2-[4-chloro-3-(trifluoromethyl)phenyl]acetonitrile
CID 5004685
2-(4-chloro-3-ethenylphenyl)acetonitrile
CID 164915260
[4-[4-(cyanomethyl)phenyl]phenyl]boronic acid
CID 163815966
2-(3-chloro-4-cyclopropylsulfanylphenyl)acetonitrile
CID 84789491
[2-(cyanomethyl)-3-hydroxyphenyl]boronic acid
CID 68542608

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(cyanomethyl)phenyl]boronic acid?
The IUPAC name of [2-chloro-4-(cyanomethyl)phenyl]boronic acid (CID 75485751) is [2-chloro-4-(cyanomethyl)phenyl]boronic acid.
What is the SMILES notation for [2-chloro-4-(cyanomethyl)phenyl]boronic acid?
The canonical SMILES for [2-chloro-4-(cyanomethyl)phenyl]boronic acid is N#CCc1ccc(B(O)O)c(Cl)c1.
What is the InChIKey of [2-chloro-4-(cyanomethyl)phenyl]boronic acid?
The InChIKey is HIBYSNJKMXZFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BClNO2/c10-8-5-6(3-4-11)1-2-7(8)9(12)13/h1-2,5,12-13H,3H2.
What are the key properties of [2-chloro-4-(cyanomethyl)phenyl]boronic acid?
[2-chloro-4-(cyanomethyl)phenyl]boronic acid has a molecular weight of 195.41 g/mol, XLogP of 0.09, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(cyanomethyl)phenyl]boronic acid is sourced from PubChem (CID 75485751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).