4-Chloro-1H-pyrrolo[2,3-B]pyridine-5-boronicacidpinacolester

• CAS: 1072145-24-4
• Catalog Number: ACM1072145244-1
• Category: Boronic Esters
• Molecular Weight: 278.54g/mol
• Molecular Formula: C13H16BClN2O2
• IUPAC Name: 4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
• Canonical SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CN=C3C(=C2Cl)C=CN3
• InChI: InChI=1S/C13H16BClN2O2/c1-12(2)13(3,4)19-14(18-12)9-7-17-11-8(10(9)15)5-6-16-11/h5-7H,1-4H3,(H,16,17)
• InChI Key: RCMMVCSRQVWSEX-UHFFFAOYSA-N
• Complexity: 351
• Covalently-Bonded Unit Count: 1
• Exact Mass: 278.099336g/mol
• Formal Charge: 0
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Heavy Atom Count: 19
• Monoisotopic Mass: 278.099336g/mol
• Rotatable Bond Count: 1

Custom Q&A

What is the molecular formula of the compound?

The molecular formula of the compound is C13H16BClN2O2.

What is the molecular weight of the compound?

The molecular weight of the compound is 278.54 g/mol.

What is the IUPAC name of the compound?

The IUPAC name of the compound is 4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine.

What is the InChI of the compound?

The InChI of the compound is InChI=1S/C13H16BClN2O2/c1-12(2)13(3,4)19-14(18-12)9-7-17-11-8(10(9)15)5-6-16-11/h5-7H,1-4H3,(H,16,17).

What is the InChIKey of the compound?

The InChIKey of the compound is RCMMVCSRQVWSEX-UHFFFAOYSA-N.

What is the canonical SMILES of the compound?

The canonical SMILES of the compound is B1(OC(C(O1)(C)C)(C)C)C2=CN=C3C(=C2Cl)C=CN3.

How many hydrogen bond donor counts does the compound have?

The compound has 1 hydrogen bond donor count.

How many hydrogen bond acceptor counts does the compound have?

The compound has 3 hydrogen bond acceptor counts.

How many rotatable bond counts does the compound have?

The compound has 1 rotatable bond count.

Is the compound canonicalized?

Yes, the compound is canonicalized.