3-(5-methyl-3H-2,1-benzoxaborol-1-yl)pyridine

C13H12BNO — CID 143028148

IUPAC3-(5-methyl-3H-2,1-benzoxaborol-1-yl)pyridine
SMILESCc1ccc2c(c1)COB2c1cccnc1
InChIInChI=1S/C13H12BNO/c1-10-4-5-13-11(7-10)9-16-14(13)12-3-2-6-15-8-12/h2-8H,9H2,1H3
InChIKeyRSAWAPYQZSSEKB-UHFFFAOYSA-N
MW209.06 g/mol
LogP1.03
Rot. Bonds1

About 3-(5-methyl-3H-2,1-benzoxaborol-1-yl)pyridine

3-(5-methyl-3H-2,1-benzoxaborol-1-yl)pyridine (PubChem CID 143028148) has the molecular formula C13H12BNO and a molecular weight of 209.06 g/mol. Its IUPAC name is 3-(5-methyl-3H-2,1-benzoxaborol-1-yl)pyridine.

Molecular Properties

Compound Name3-(5-methyl-3H-2,1-benzoxaborol-1-yl)pyridine
PubChem CID143028148
Molecular FormulaC13H12BNO
Molecular Weight209.06 g/mol
Exact Mass209.10
IUPAC Name3-(5-methyl-3H-2,1-benzoxaborol-1-yl)pyridine
SMILESCc1ccc2c(c1)COB2c1cccnc1
InChIInChI=1S/C13H12BNO/c1-10-4-5-13-11(7-10)9-16-14(13)12-3-2-6-15-8-12/h2-8H,9H2,1H3
InChIKeyRSAWAPYQZSSEKB-UHFFFAOYSA-N
XLogP1.03
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.06
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(5-methyl-3H-2,1-benzoxaborol-1-yl)pyridine?
The IUPAC name of 3-(5-methyl-3H-2,1-benzoxaborol-1-yl)pyridine (CID 143028148) is 3-(5-methyl-3H-2,1-benzoxaborol-1-yl)pyridine.
What is the SMILES notation for 3-(5-methyl-3H-2,1-benzoxaborol-1-yl)pyridine?
The canonical SMILES for 3-(5-methyl-3H-2,1-benzoxaborol-1-yl)pyridine is Cc1ccc2c(c1)COB2c1cccnc1.
What is the InChIKey of 3-(5-methyl-3H-2,1-benzoxaborol-1-yl)pyridine?
The InChIKey is RSAWAPYQZSSEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BNO/c1-10-4-5-13-11(7-10)9-16-14(13)12-3-2-6-15-8-12/h2-8H,9H2,1H3.
What are the key properties of 3-(5-methyl-3H-2,1-benzoxaborol-1-yl)pyridine?
3-(5-methyl-3H-2,1-benzoxaborol-1-yl)pyridine has a molecular weight of 209.06 g/mol, XLogP of 1.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-3H-2,1-benzoxaborol-1-yl)pyridine is sourced from PubChem (CID 143028148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).