(4-cyano-4-cyclohexylpentyl)boronic acid

C12H22BNO2 — CID 154199771

IUPAC(4-cyano-4-cyclohexylpentyl)boronic acid
SMILESCC(C#N)(CCCB(O)O)C1CCCCC1
InChIInChI=1S/C12H22BNO2/c1-12(10-14,8-5-9-13(15)16)11-6-3-2-4-7-11/h11,15-16H,2-9H2,1H3
InChIKeyKJVIQHXKJGMKEG-UHFFFAOYSA-N
MW223.12 g/mol
LogP2.35
Rot. Bonds5

About (4-cyano-4-cyclohexylpentyl)boronic acid

(4-cyano-4-cyclohexylpentyl)boronic acid (PubChem CID 154199771) has the molecular formula C12H22BNO2 and a molecular weight of 223.12 g/mol. Its IUPAC name is (4-cyano-4-cyclohexylpentyl)boronic acid.

Molecular Properties

Compound Name(4-cyano-4-cyclohexylpentyl)boronic acid
PubChem CID154199771
Molecular FormulaC12H22BNO2
Molecular Weight223.12 g/mol
Exact Mass223.17
IUPAC Name(4-cyano-4-cyclohexylpentyl)boronic acid
SMILESCC(C#N)(CCCB(O)O)C1CCCCC1
InChIInChI=1S/C12H22BNO2/c1-12(10-14,8-5-9-13(15)16)11-6-3-2-4-7-11/h11,15-16H,2-9H2,1H3
InChIKeyKJVIQHXKJGMKEG-UHFFFAOYSA-N
XLogP2.35
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.12
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-cyano-4-cyclohexylpentyl)boronic acid?
The IUPAC name of (4-cyano-4-cyclohexylpentyl)boronic acid (CID 154199771) is (4-cyano-4-cyclohexylpentyl)boronic acid.
What is the SMILES notation for (4-cyano-4-cyclohexylpentyl)boronic acid?
The canonical SMILES for (4-cyano-4-cyclohexylpentyl)boronic acid is CC(C#N)(CCCB(O)O)C1CCCCC1.
What is the InChIKey of (4-cyano-4-cyclohexylpentyl)boronic acid?
The InChIKey is KJVIQHXKJGMKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BNO2/c1-12(10-14,8-5-9-13(15)16)11-6-3-2-4-7-11/h11,15-16H,2-9H2,1H3.
What are the key properties of (4-cyano-4-cyclohexylpentyl)boronic acid?
(4-cyano-4-cyclohexylpentyl)boronic acid has a molecular weight of 223.12 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-4-cyclohexylpentyl)boronic acid is sourced from PubChem (CID 154199771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).