2-(2,6-dimethylphenyl)-3-pyridin-2-yl-1,3,2-benzoxazaborole

C19H17BN2O — CID 156623363

IUPAC2-(2,6-dimethylphenyl)-3-pyridin-2-yl-1,3,2-benzoxazaborole
SMILESCc1cccc(C)c1B1Oc2ccccc2N1c1ccccn1
InChIInChI=1S/C19H17BN2O/c1-14-8-7-9-15(2)19(14)20-22(18-12-5-6-13-21-18)16-10-3-4-11-17(16)23-20/h3-13H,1-2H3
InChIKeyHRGBXQKESGQNFI-UHFFFAOYSA-N
MW300.17 g/mol
LogP3.62
Rot. Bonds2

About 2-(2,6-dimethylphenyl)-3-pyridin-2-yl-1,3,2-benzoxazaborole

2-(2,6-dimethylphenyl)-3-pyridin-2-yl-1,3,2-benzoxazaborole (PubChem CID 156623363) has the molecular formula C19H17BN2O and a molecular weight of 300.17 g/mol. Its IUPAC name is 2-(2,6-dimethylphenyl)-3-pyridin-2-yl-1,3,2-benzoxazaborole.

Molecular Properties

Compound Name2-(2,6-dimethylphenyl)-3-pyridin-2-yl-1,3,2-benzoxazaborole
PubChem CID156623363
Molecular FormulaC19H17BN2O
Molecular Weight300.17 g/mol
Exact Mass300.14
IUPAC Name2-(2,6-dimethylphenyl)-3-pyridin-2-yl-1,3,2-benzoxazaborole
SMILESCc1cccc(C)c1B1Oc2ccccc2N1c1ccccn1
InChIInChI=1S/C19H17BN2O/c1-14-8-7-9-15(2)19(14)20-22(18-12-5-6-13-21-18)16-10-3-4-11-17(16)23-20/h3-13H,1-2H3
InChIKeyHRGBXQKESGQNFI-UHFFFAOYSA-N
XLogP3.62
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.17
LogP ≤ 53.62
H-Bond Donors ≤ 50
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 2-(2,6-dimethylphenyl)-3-pyridin-2-yl-1,3,2-benzoxazaborole?
The IUPAC name of 2-(2,6-dimethylphenyl)-3-pyridin-2-yl-1,3,2-benzoxazaborole (CID 156623363) is 2-(2,6-dimethylphenyl)-3-pyridin-2-yl-1,3,2-benzoxazaborole.
What is the SMILES notation for 2-(2,6-dimethylphenyl)-3-pyridin-2-yl-1,3,2-benzoxazaborole?
The canonical SMILES for 2-(2,6-dimethylphenyl)-3-pyridin-2-yl-1,3,2-benzoxazaborole is Cc1cccc(C)c1B1Oc2ccccc2N1c1ccccn1.
What is the InChIKey of 2-(2,6-dimethylphenyl)-3-pyridin-2-yl-1,3,2-benzoxazaborole?
The InChIKey is HRGBXQKESGQNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BN2O/c1-14-8-7-9-15(2)19(14)20-22(18-12-5-6-13-21-18)16-10-3-4-11-17(16)23-20/h3-13H,1-2H3.
What are the key properties of 2-(2,6-dimethylphenyl)-3-pyridin-2-yl-1,3,2-benzoxazaborole?
2-(2,6-dimethylphenyl)-3-pyridin-2-yl-1,3,2-benzoxazaborole has a molecular weight of 300.17 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylphenyl)-3-pyridin-2-yl-1,3,2-benzoxazaborole is sourced from PubChem (CID 156623363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).