ethyl 2-[1-hydroxy-4-methyl-6-(1-oxidopyridin-1-ium-2-yl)oxy-3H-2,1-benzoxaborol-3-yl]acetate

C17H18BNO6 — CID 67252675

IUPACethyl 2-[1-hydroxy-4-methyl-6-(1-oxidopyridin-1-ium-2-yl)oxy-3H-2,1-benzoxaborol-3-yl]acetate
SMILESCCOC(=O)CC1OB(O)c2cc(Oc3cccc[n+]3[O-])cc(C)c21
InChIInChI=1S/C17H18BNO6/c1-3-23-16(20)10-14-17-11(2)8-12(9-13(17)18(21)25-14)24-15-6-4-5-7-19(15)22/h4-9,14,21H,3,10H2,1-2H3
InChIKeyIYRBZISJCACURF-UHFFFAOYSA-N
MW343.14 g/mol
LogP1.13
Rot. Bonds5

About ethyl 2-[1-hydroxy-4-methyl-6-(1-oxidopyridin-1-ium-2-yl)oxy-3H-2,1-benzoxaborol-3-yl]acetate

ethyl 2-[1-hydroxy-4-methyl-6-(1-oxidopyridin-1-ium-2-yl)oxy-3H-2,1-benzoxaborol-3-yl]acetate (PubChem CID 67252675) has the molecular formula C17H18BNO6 and a molecular weight of 343.14 g/mol. Its IUPAC name is ethyl 2-[1-hydroxy-4-methyl-6-(1-oxidopyridin-1-ium-2-yl)oxy-3H-2,1-benzoxaborol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-hydroxy-4-methyl-6-(1-oxidopyridin-1-ium-2-yl)oxy-3H-2,1-benzoxaborol-3-yl]acetate
PubChem CID67252675
Molecular FormulaC17H18BNO6
Molecular Weight343.14 g/mol
Exact Mass343.12
IUPAC Nameethyl 2-[1-hydroxy-4-methyl-6-(1-oxidopyridin-1-ium-2-yl)oxy-3H-2,1-benzoxaborol-3-yl]acetate
SMILESCCOC(=O)CC1OB(O)c2cc(Oc3cccc[n+]3[O-])cc(C)c21
InChIInChI=1S/C17H18BNO6/c1-3-23-16(20)10-14-17-11(2)8-12(9-13(17)18(21)25-14)24-15-6-4-5-7-19(15)22/h4-9,14,21H,3,10H2,1-2H3
InChIKeyIYRBZISJCACURF-UHFFFAOYSA-N
XLogP1.13
TPSA91.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.14
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethyl 2-[1-hydroxy-4-methyl-6-(1-oxidopyridin-1-ium-2-yl)oxy-3H-2,1-benzoxaborol-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[1-hydroxy-6-(3-hydroxyphenoxy)-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate
CID 58292671
ethyl 2-[1-hydroxy-4-methyl-6-(3-methylphenoxy)-3H-2,1-benzoxaborol-3-yl]acetate;2-[1-hydroxy-4-methyl-6-(3-methylphenoxy)-3H-2,1-benzoxaborol-3-yl]acetic acid
CID 160590447
ethyl 2-[1-hydroxy-6-[(4-isocyano-2-pyridinyl)oxy]-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate
CID 58292644
ethyl 2-[(3S)-6-[(5-amino-1,3,4-thiadiazol-2-yl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate
CID 58292616
ethyl 2-[6-[[5-(aminomethyl)-2-pyridinyl]oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate
CID 58292718
sodium;2-[6-[(4-chloro-2-pyridinyl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetic acid;ethyl 2-[6-[(4-chloro-2-pyridinyl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;hydroxide
CID 161316812
lithium;2-[6-(6-aminopyrimidin-4-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetic acid;ethyl 2-[6-(6-aminopyrimidin-4-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;hydroxide
CID 161161621
ethyl 2-[1-hydroxy-6-(2-isocyanopyrimidin-4-yl)oxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate
CID 58292649
ethyl 2-[6-(2-chloropyrimidin-4-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;ethyl 2-(1-hydroxy-4-methyl-6-pyrimidin-4-yloxy-3H-2,1-benzoxaborol-3-yl)acetate
CID 159023620
ethyl 2-(1-hydroxy-4,6-dimethoxy-3H-2,1-benzoxaborol-3-yl)acetate
CID 58292634
2,6-dichloropyrazine;ethyl 2-[6-(6-chloropyrazin-2-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;ethyl 2-(1,6-dihydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl)acetate
CID 158534002
lithium;ethyl 2-[1-hydroxy-4-methyl-6-(2-methylpyrazol-3-yl)sulfonyloxy-3H-2,1-benzoxaborol-3-yl]acetate;2-[1-hydroxy-4-methyl-6-(2-methylpyrazol-3-yl)sulfonyloxy-3H-2,1-benzoxaborol-3-yl]acetic acid;hydroxide
CID 158964015

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-hydroxy-4-methyl-6-(1-oxidopyridin-1-ium-2-yl)oxy-3H-2,1-benzoxaborol-3-yl]acetate?
The IUPAC name of ethyl 2-[1-hydroxy-4-methyl-6-(1-oxidopyridin-1-ium-2-yl)oxy-3H-2,1-benzoxaborol-3-yl]acetate (CID 67252675) is ethyl 2-[1-hydroxy-4-methyl-6-(1-oxidopyridin-1-ium-2-yl)oxy-3H-2,1-benzoxaborol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[1-hydroxy-4-methyl-6-(1-oxidopyridin-1-ium-2-yl)oxy-3H-2,1-benzoxaborol-3-yl]acetate?
The canonical SMILES for ethyl 2-[1-hydroxy-4-methyl-6-(1-oxidopyridin-1-ium-2-yl)oxy-3H-2,1-benzoxaborol-3-yl]acetate is CCOC(=O)CC1OB(O)c2cc(Oc3cccc[n+]3[O-])cc(C)c21.
What is the InChIKey of ethyl 2-[1-hydroxy-4-methyl-6-(1-oxidopyridin-1-ium-2-yl)oxy-3H-2,1-benzoxaborol-3-yl]acetate?
The InChIKey is IYRBZISJCACURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BNO6/c1-3-23-16(20)10-14-17-11(2)8-12(9-13(17)18(21)25-14)24-15-6-4-5-7-19(15)22/h4-9,14,21H,3,10H2,1-2H3.
What are the key properties of ethyl 2-[1-hydroxy-4-methyl-6-(1-oxidopyridin-1-ium-2-yl)oxy-3H-2,1-benzoxaborol-3-yl]acetate?
ethyl 2-[1-hydroxy-4-methyl-6-(1-oxidopyridin-1-ium-2-yl)oxy-3H-2,1-benzoxaborol-3-yl]acetate has a molecular weight of 343.14 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-hydroxy-4-methyl-6-(1-oxidopyridin-1-ium-2-yl)oxy-3H-2,1-benzoxaborol-3-yl]acetate is sourced from PubChem (CID 67252675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).