1-(5,6-dimethyl-2-pyridinyl)-2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)ethanone

C17H18BNO3 — CID 158338539

IUPAC1-(5,6-dimethyl-2-pyridinyl)-2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)ethanone
SMILESCc1ccc(C(=O)Cc2ccc3c(c2)B(O)OCC3)nc1C
InChIInChI=1S/C17H18BNO3/c1-11-3-6-16(19-12(11)2)17(20)10-13-4-5-14-7-8-22-18(21)15(14)9-13/h3-6,9,21H,7-8,10H2,1-2H3
InChIKeyNMBLHCNPIBSZIU-UHFFFAOYSA-N
MW295.15 g/mol
LogP1.38
Rot. Bonds3

About 1-(5,6-dimethyl-2-pyridinyl)-2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)ethanone

1-(5,6-dimethyl-2-pyridinyl)-2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)ethanone (PubChem CID 158338539) has the molecular formula C17H18BNO3 and a molecular weight of 295.15 g/mol. Its IUPAC name is 1-(5,6-dimethyl-2-pyridinyl)-2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)ethanone.

Molecular Properties

Compound Name1-(5,6-dimethyl-2-pyridinyl)-2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)ethanone
PubChem CID158338539
Molecular FormulaC17H18BNO3
Molecular Weight295.15 g/mol
Exact Mass295.14
IUPAC Name1-(5,6-dimethyl-2-pyridinyl)-2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)ethanone
SMILESCc1ccc(C(=O)Cc2ccc3c(c2)B(O)OCC3)nc1C
InChIInChI=1S/C17H18BNO3/c1-11-3-6-16(19-12(11)2)17(20)10-13-4-5-14-7-8-22-18(21)15(14)9-13/h3-6,9,21H,7-8,10H2,1-2H3
InChIKeyNMBLHCNPIBSZIU-UHFFFAOYSA-N
XLogP1.38
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.15
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-(5,6-dimethyl-2-pyridinyl)-2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)ethanone?
The IUPAC name of 1-(5,6-dimethyl-2-pyridinyl)-2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)ethanone (CID 158338539) is 1-(5,6-dimethyl-2-pyridinyl)-2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)ethanone.
What is the SMILES notation for 1-(5,6-dimethyl-2-pyridinyl)-2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)ethanone?
The canonical SMILES for 1-(5,6-dimethyl-2-pyridinyl)-2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)ethanone is Cc1ccc(C(=O)Cc2ccc3c(c2)B(O)OCC3)nc1C.
What is the InChIKey of 1-(5,6-dimethyl-2-pyridinyl)-2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)ethanone?
The InChIKey is NMBLHCNPIBSZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BNO3/c1-11-3-6-16(19-12(11)2)17(20)10-13-4-5-14-7-8-22-18(21)15(14)9-13/h3-6,9,21H,7-8,10H2,1-2H3.
What are the key properties of 1-(5,6-dimethyl-2-pyridinyl)-2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)ethanone?
1-(5,6-dimethyl-2-pyridinyl)-2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)ethanone has a molecular weight of 295.15 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dimethyl-2-pyridinyl)-2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)ethanone is sourced from PubChem (CID 158338539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).