2-(1-methyl-3H-2,1-benzoxaborol-6-yl)-1-pyridin-3-ylethanone

C15H14BNO2 — CID 58404268

IUPAC2-(1-methyl-3H-2,1-benzoxaborol-6-yl)-1-pyridin-3-ylethanone
SMILESCB1OCc2ccc(CC(=O)c3cccnc3)cc21
InChIInChI=1S/C15H14BNO2/c1-16-14-7-11(4-5-13(14)10-19-16)8-15(18)12-3-2-6-17-9-12/h2-7,9H,8,10H2,1H3
InChIKeyZDADWLDSBJTCOL-UHFFFAOYSA-N
MW251.09 g/mol
LogP1.87
Rot. Bonds3

About 2-(1-methyl-3H-2,1-benzoxaborol-6-yl)-1-pyridin-3-ylethanone

2-(1-methyl-3H-2,1-benzoxaborol-6-yl)-1-pyridin-3-ylethanone (PubChem CID 58404268) has the molecular formula C15H14BNO2 and a molecular weight of 251.09 g/mol. Its IUPAC name is 2-(1-methyl-3H-2,1-benzoxaborol-6-yl)-1-pyridin-3-ylethanone.

Molecular Properties

Compound Name2-(1-methyl-3H-2,1-benzoxaborol-6-yl)-1-pyridin-3-ylethanone
PubChem CID58404268
Molecular FormulaC15H14BNO2
Molecular Weight251.09 g/mol
Exact Mass251.11
IUPAC Name2-(1-methyl-3H-2,1-benzoxaborol-6-yl)-1-pyridin-3-ylethanone
SMILESCB1OCc2ccc(CC(=O)c3cccnc3)cc21
InChIInChI=1S/C15H14BNO2/c1-16-14-7-11(4-5-13(14)10-19-16)8-15(18)12-3-2-6-17-9-12/h2-7,9H,8,10H2,1H3
InChIKeyZDADWLDSBJTCOL-UHFFFAOYSA-N
XLogP1.87
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.09
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-(3-fluorophenyl)-1-pyridin-3-ylethanone
CID 60797988
3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]pyridine
CID 159013939
1-(3-chloro-4-methylphenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone
CID 158530517
2-(3-tert-butylphenyl)-1-pyridin-3-ylethanone;4-tert-butylpyridine
CID 161209218
2-(4-tert-butyl-2,6-dimethylphenyl)-1-pyridin-3-ylethanone
CID 60924746
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propan-2-one
CID 58404079
4-[2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetyl]benzonitrile
CID 58404092
2-[(1-methyl-3H-2,1-benzoxaborol-6-yl)methyl]isoindole-1,3-dione
CID 167596796
1-(2,6-difluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone
CID 58404253
3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-phenylpropan-1-one
CID 57387598
1-hydroxy-N-(pyridin-3-ylmethyl)-3H-2,1-benzoxaborole-6-carboxamide
CID 157476227
1-(3,4-dimethylphenyl)-2-pyridin-3-ylethanone
CID 62548685

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-3H-2,1-benzoxaborol-6-yl)-1-pyridin-3-ylethanone?
The IUPAC name of 2-(1-methyl-3H-2,1-benzoxaborol-6-yl)-1-pyridin-3-ylethanone (CID 58404268) is 2-(1-methyl-3H-2,1-benzoxaborol-6-yl)-1-pyridin-3-ylethanone.
What is the SMILES notation for 2-(1-methyl-3H-2,1-benzoxaborol-6-yl)-1-pyridin-3-ylethanone?
The canonical SMILES for 2-(1-methyl-3H-2,1-benzoxaborol-6-yl)-1-pyridin-3-ylethanone is CB1OCc2ccc(CC(=O)c3cccnc3)cc21.
What is the InChIKey of 2-(1-methyl-3H-2,1-benzoxaborol-6-yl)-1-pyridin-3-ylethanone?
The InChIKey is ZDADWLDSBJTCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BNO2/c1-16-14-7-11(4-5-13(14)10-19-16)8-15(18)12-3-2-6-17-9-12/h2-7,9H,8,10H2,1H3.
What are the key properties of 2-(1-methyl-3H-2,1-benzoxaborol-6-yl)-1-pyridin-3-ylethanone?
2-(1-methyl-3H-2,1-benzoxaborol-6-yl)-1-pyridin-3-ylethanone has a molecular weight of 251.09 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-3H-2,1-benzoxaborol-6-yl)-1-pyridin-3-ylethanone is sourced from PubChem (CID 58404268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).