2-(1,3,2-Dioxaborinan-2-yl)benzonitrile

• CAS: 172732-52-4
• Catalog Number: ACM172732524
• Category: Boronic Acids
• Molecular Weight: 187g/mol
• Molecular Formula: C10H10BNO2
• IUPAC Name: 2-(1,3,2-dioxaborinan-2-yl)benzonitrile
• Canonical SMILES: B1(OCCCO1)C2=CC=CC=C2C#N
• InChI: InChI=1S/C10H10BNO2/c12-8-9-4-1-2-5-10(9)11-13-6-3-7-14-11/h1-2,4-5H,3,6-7H2
• InChI Key: REQZFVYFYAZUMG-UHFFFAOYSA-N
• Complexity: 232
• Covalently-Bonded Unit Count: 1
• Exact Mass: 187.080459g/mol
• Formal Charge: 0
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Heavy Atom Count: 14
• Monoisotopic Mass: 187.080459g/mol
• Rotatable Bond Count: 1

Custom Q&A

What is the molecular formula of the compound with PubChem CID 3529602?

The molecular formula is C10H10BNO2.

When was the compound first created on PubChem?

It was first created on September 8, 2005.

What is the IUPAC name of the compound?

The IUPAC name is 2-(1,3,2-dioxaborinan-2-yl)benzonitrile.

What is the molecular weight of the compound?

The molecular weight is 187.00 g/mol.

What is the Canonical SMILES of the compound?

The Canonical SMILES is B1(OCCCO1)C2=CC=CC=C2C#N.

How many hydrogen bond acceptor counts does the compound have?

It has 3 hydrogen bond acceptor counts.

What is the exact mass of the compound?

The exact mass is 187.0804587 g/mol.

What is the topological polar surface area of the compound?

The topological polar surface area is 42.2Ų.

How many heavy atoms does the compound contain?

It contains 14 heavy atoms.

Is the compound canonicalized?

Yes, the compound is canonicalized.