(3-chloro-5-isocyanophenyl)boronic acid

C7H5BClNO2 — CID 58198342

IUPAC(3-chloro-5-isocyanophenyl)boronic acid
SMILES[C-]#[N+]c1cc(Cl)cc(B(O)O)c1
InChIInChI=1S/C7H5BClNO2/c1-10-7-3-5(8(11)12)2-6(9)4-7/h2-4,11-12H
InChIKeyHWSVIRMJCPXMDO-UHFFFAOYSA-N
MW181.39 g/mol
LogP0.57
Rot. Bonds1

About (3-chloro-5-isocyanophenyl)boronic acid

(3-chloro-5-isocyanophenyl)boronic acid (PubChem CID 58198342) has the molecular formula C7H5BClNO2 and a molecular weight of 181.39 g/mol. Its IUPAC name is (3-chloro-5-isocyanophenyl)boronic acid.

Molecular Properties

Compound Name(3-chloro-5-isocyanophenyl)boronic acid
PubChem CID58198342
Molecular FormulaC7H5BClNO2
Molecular Weight181.39 g/mol
Exact Mass181.01
IUPAC Name(3-chloro-5-isocyanophenyl)boronic acid
SMILES[C-]#[N+]c1cc(Cl)cc(B(O)O)c1
InChIInChI=1S/C7H5BClNO2/c1-10-7-3-5(8(11)12)2-6(9)4-7/h2-4,11-12H
InChIKeyHWSVIRMJCPXMDO-UHFFFAOYSA-N
XLogP0.57
TPSA44.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.39
LogP ≤ 50.57
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 (3-chloro-5-isocyanophenyl)boronic acid?
The IUPAC name of (3-chloro-5-isocyanophenyl)boronic acid (CID 58198342) is (3-chloro-5-isocyanophenyl)boronic acid.
What is the SMILES notation for (3-chloro-5-isocyanophenyl)boronic acid?
The canonical SMILES for (3-chloro-5-isocyanophenyl)boronic acid is [C-]#[N+]c1cc(Cl)cc(B(O)O)c1.
What is the InChIKey of (3-chloro-5-isocyanophenyl)boronic acid?
The InChIKey is HWSVIRMJCPXMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BClNO2/c1-10-7-3-5(8(11)12)2-6(9)4-7/h2-4,11-12H.
What are the key properties of (3-chloro-5-isocyanophenyl)boronic acid?
(3-chloro-5-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 (3-chloro-5-isocyanophenyl)boronic acid is sourced from PubChem (CID 58198342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).