ethyl 2-[1-hydroxy-6-[(5-isocyano-2-pyridinyl)oxy]-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate

C18H17BN2O5 — CID 58292556

IUPACethyl 2-[1-hydroxy-6-[(5-isocyano-2-pyridinyl)oxy]-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate
SMILES[C-]#[N+]c1ccc(Oc2cc(C)c3c(c2)B(O)OC3CC(=O)OCC)nc1
InChIInChI=1S/C18H17BN2O5/c1-4-24-17(22)9-15-18-11(2)7-13(8-14(18)19(23)26-15)25-16-6-5-12(20-3)10-21-16/h5-8,10,15,23H,4,9H2,1-2H3
InChIKeyDRPKRMGNSMRTOP-UHFFFAOYSA-N
MW352.16 g/mol
LogP2.45
Rot. Bonds5

About ethyl 2-[1-hydroxy-6-[(5-isocyano-2-pyridinyl)oxy]-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate

ethyl 2-[1-hydroxy-6-[(5-isocyano-2-pyridinyl)oxy]-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate (PubChem CID 58292556) has the molecular formula C18H17BN2O5 and a molecular weight of 352.16 g/mol. Its IUPAC name is ethyl 2-[1-hydroxy-6-[(5-isocyano-2-pyridinyl)oxy]-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-hydroxy-6-[(5-isocyano-2-pyridinyl)oxy]-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate
PubChem CID58292556
Molecular FormulaC18H17BN2O5
Molecular Weight352.16 g/mol
Exact Mass352.12
IUPAC Nameethyl 2-[1-hydroxy-6-[(5-isocyano-2-pyridinyl)oxy]-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate
SMILES[C-]#[N+]c1ccc(Oc2cc(C)c3c(c2)B(O)OC3CC(=O)OCC)nc1
InChIInChI=1S/C18H17BN2O5/c1-4-24-17(22)9-15-18-11(2)7-13(8-14(18)19(23)26-15)25-16-6-5-12(20-3)10-21-16/h5-8,10,15,23H,4,9H2,1-2H3
InChIKeyDRPKRMGNSMRTOP-UHFFFAOYSA-N
XLogP2.45
TPSA82.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.16
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-hydroxy-6-[(5-isocyano-2-pyridinyl)oxy]-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate?
The IUPAC name of ethyl 2-[1-hydroxy-6-[(5-isocyano-2-pyridinyl)oxy]-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate (CID 58292556) is ethyl 2-[1-hydroxy-6-[(5-isocyano-2-pyridinyl)oxy]-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[1-hydroxy-6-[(5-isocyano-2-pyridinyl)oxy]-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate?
The canonical SMILES for ethyl 2-[1-hydroxy-6-[(5-isocyano-2-pyridinyl)oxy]-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate is [C-]#[N+]c1ccc(Oc2cc(C)c3c(c2)B(O)OC3CC(=O)OCC)nc1.
What is the InChIKey of ethyl 2-[1-hydroxy-6-[(5-isocyano-2-pyridinyl)oxy]-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate?
The InChIKey is DRPKRMGNSMRTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BN2O5/c1-4-24-17(22)9-15-18-11(2)7-13(8-14(18)19(23)26-15)25-16-6-5-12(20-3)10-21-16/h5-8,10,15,23H,4,9H2,1-2H3.
What are the key properties of ethyl 2-[1-hydroxy-6-[(5-isocyano-2-pyridinyl)oxy]-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate?
ethyl 2-[1-hydroxy-6-[(5-isocyano-2-pyridinyl)oxy]-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate has a molecular weight of 352.16 g/mol, XLogP of 2.45, 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-6-[(5-isocyano-2-pyridinyl)oxy]-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate is sourced from PubChem (CID 58292556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).