(3-cyano-2-methylpropyl)boronic acid

C5H10BNO2 — CID 161293369

IUPAC(3-cyano-2-methylpropyl)boronic acid
SMILESCC(CC#N)CB(O)O
InChIInChI=1S/C5H10BNO2/c1-5(2-3-7)4-6(8)9/h5,8-9H,2,4H2,1H3
InChIKeyNCJHWDAONOEAPA-UHFFFAOYSA-N
MW126.95 g/mol
LogP0.01
Rot. Bonds3

About (3-cyano-2-methylpropyl)boronic acid

(3-cyano-2-methylpropyl)boronic acid (PubChem CID 161293369) has the molecular formula C5H10BNO2 and a molecular weight of 126.95 g/mol. Its IUPAC name is (3-cyano-2-methylpropyl)boronic acid.

Molecular Properties

Compound Name(3-cyano-2-methylpropyl)boronic acid
PubChem CID161293369
Molecular FormulaC5H10BNO2
Molecular Weight126.95 g/mol
Exact Mass127.08
IUPAC Name(3-cyano-2-methylpropyl)boronic acid
SMILESCC(CC#N)CB(O)O
InChIInChI=1S/C5H10BNO2/c1-5(2-3-7)4-6(8)9/h5,8-9H,2,4H2,1H3
InChIKeyNCJHWDAONOEAPA-UHFFFAOYSA-N
XLogP0.01
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.95
LogP ≤ 50.01
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 (3-cyano-2-methylpropyl)boronic acid?
The IUPAC name of (3-cyano-2-methylpropyl)boronic acid (CID 161293369) is (3-cyano-2-methylpropyl)boronic acid.
What is the SMILES notation for (3-cyano-2-methylpropyl)boronic acid?
The canonical SMILES for (3-cyano-2-methylpropyl)boronic acid is CC(CC#N)CB(O)O.
What is the InChIKey of (3-cyano-2-methylpropyl)boronic acid?
The InChIKey is NCJHWDAONOEAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10BNO2/c1-5(2-3-7)4-6(8)9/h5,8-9H,2,4H2,1H3.
What are the key properties of (3-cyano-2-methylpropyl)boronic acid?
(3-cyano-2-methylpropyl)boronic acid has a molecular weight of 126.95 g/mol, XLogP of 0.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-2-methylpropyl)boronic acid is sourced from PubChem (CID 161293369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).