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

C18H19BN2O5 — CID 122178922

IUPACcyclohexyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate
SMILESO=C(OC1CCCCC1)c1cnc(Oc2ccc3c(c2)B(O)OC3)cn1
InChIInChI=1S/C18H19BN2O5/c22-18(26-13-4-2-1-3-5-13)16-9-21-17(10-20-16)25-14-7-6-12-11-24-19(23)15(12)8-14/h6-10,13,23H,1-5,11H2
InChIKeyDAJHOKXCZIEPEV-UHFFFAOYSA-N
MW354.17 g/mol
LogP1.98
Rot. Bonds4

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

cyclohexyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate (PubChem CID 122178922) has the molecular formula C18H19BN2O5 and a molecular weight of 354.17 g/mol. Its IUPAC name is cyclohexyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate.

Molecular Properties

Compound Namecyclohexyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate
PubChem CID122178922
Molecular FormulaC18H19BN2O5
Molecular Weight354.17 g/mol
Exact Mass354.14
IUPAC Namecyclohexyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate
SMILESO=C(OC1CCCCC1)c1cnc(Oc2ccc3c(c2)B(O)OC3)cn1
InChIInChI=1S/C18H19BN2O5/c22-18(26-13-4-2-1-3-5-13)16-9-21-17(10-20-16)25-14-7-6-12-11-24-19(23)15(12)8-14/h6-10,13,23H,1-5,11H2
InChIKeyDAJHOKXCZIEPEV-UHFFFAOYSA-N
XLogP1.98
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.17
LogP ≤ 51.98
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 cyclohexyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate?
The IUPAC name of cyclohexyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate (CID 122178922) is cyclohexyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate.
What is the SMILES notation for cyclohexyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate?
The canonical SMILES for cyclohexyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate is O=C(OC1CCCCC1)c1cnc(Oc2ccc3c(c2)B(O)OC3)cn1.
What is the InChIKey of cyclohexyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate?
The InChIKey is DAJHOKXCZIEPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BN2O5/c22-18(26-13-4-2-1-3-5-13)16-9-21-17(10-20-16)25-14-7-6-12-11-24-19(23)15(12)8-14/h6-10,13,23H,1-5,11H2.
What are the key properties of cyclohexyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate?
cyclohexyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate has a molecular weight of 354.17 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate is sourced from PubChem (CID 122178922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).