propan-2-yl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate

C15H15BN2O5 — CID 122178917

IUPACpropan-2-yl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate
SMILESCC(C)OC(=O)c1cnc(Oc2ccc3c(c2)B(O)OC3)cn1
InChIInChI=1S/C15H15BN2O5/c1-9(2)22-15(19)13-6-18-14(7-17-13)23-11-4-3-10-8-21-16(20)12(10)5-11/h3-7,9,20H,8H2,1-2H3
InChIKeyLHSOOFSDOPOINT-UHFFFAOYSA-N
MW314.11 g/mol
LogP1.05
Rot. Bonds4

About propan-2-yl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate

propan-2-yl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate (PubChem CID 122178917) has the molecular formula C15H15BN2O5 and a molecular weight of 314.11 g/mol. Its IUPAC name is propan-2-yl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate
PubChem CID122178917
Molecular FormulaC15H15BN2O5
Molecular Weight314.11 g/mol
Exact Mass314.11
IUPAC Namepropan-2-yl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate
SMILESCC(C)OC(=O)c1cnc(Oc2ccc3c(c2)B(O)OC3)cn1
InChIInChI=1S/C15H15BN2O5/c1-9(2)22-15(19)13-6-18-14(7-17-13)23-11-4-3-10-8-21-16(20)12(10)5-11/h3-7,9,20H,8H2,1-2H3
InChIKeyLHSOOFSDOPOINT-UHFFFAOYSA-N
XLogP1.05
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.11
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 propan-2-yl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate?
The IUPAC name of propan-2-yl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate (CID 122178917) is propan-2-yl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate.
What is the SMILES notation for propan-2-yl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate?
The canonical SMILES for propan-2-yl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate is CC(C)OC(=O)c1cnc(Oc2ccc3c(c2)B(O)OC3)cn1.
What is the InChIKey of propan-2-yl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate?
The InChIKey is LHSOOFSDOPOINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BN2O5/c1-9(2)22-15(19)13-6-18-14(7-17-13)23-11-4-3-10-8-21-16(20)12(10)5-11/h3-7,9,20H,8H2,1-2H3.
What are the key properties of propan-2-yl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate?
propan-2-yl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate has a molecular weight of 314.11 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate is sourced from PubChem (CID 122178917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).