(2-chloro-4-isocyanophenyl)boronic acid

C₇H₅BClNO₂ — CID 153494043

About (2-chloro-4-isocyanophenyl)boronic acid

(2-chloro-4-isocyanophenyl)boronic acid (PubChem CID 153494043) has the molecular formula C₇H₅BClNO₂ and a molecular weight of 181.39 g/mol. Its IUPAC name is (2-chloro-4-isocyanophenyl)boronic acid.

Molecular Properties

• Compound Name: (2-chloro-4-isocyanophenyl)boronic acid
• PubChem CID: 153494043
• Molecular Formula: C₇H₅BClNO₂
• Molecular Weight: 181.39 g/mol
• Exact Mass: 181.01
• IUPAC Name: (2-chloro-4-isocyanophenyl)boronic acid
• SMILES: [C-]#[N+]c1ccc(B(O)O)c(Cl)c1
• InChI: InChI=1S/C7H5BClNO2/c1-10-5-2-3-6(8(11)12)7(9)4-5/h2-4,11-12H
• InChIKey: LUOFRKFZNFAVAP-UHFFFAOYSA-N
• XLogP: 0.57
• TPSA: 44.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	181.39
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-isocyanophenyl)boronic acid?

The IUPAC name of (2-chloro-4-isocyanophenyl)boronic acid (CID 153494043) is (2-chloro-4-isocyanophenyl)boronic acid.

What is the SMILES notation for (2-chloro-4-isocyanophenyl)boronic acid?

The canonical SMILES for (2-chloro-4-isocyanophenyl)boronic acid is [C-]#[N+]c1ccc(B(O)O)c(Cl)c1.

What is the InChIKey of (2-chloro-4-isocyanophenyl)boronic acid?

The InChIKey is LUOFRKFZNFAVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BClNO2/c1-10-5-2-3-6(8(11)12)7(9)4-5/h2-4,11-12H.

What are the key properties of (2-chloro-4-isocyanophenyl)boronic acid?

(2-chloro-4-isocyanophenyl)boronic acid has a molecular weight of 181.39 g/mol, XLogP of 0.57, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chloro-4-isocyanophenyl)boronic acid is sourced from PubChem (CID 153494043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153494043 — identifiers, structure, computed properties (public domain)

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