[5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]methanamine

C12H12BN3O3 — CID 122178902

IUPAC[5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]methanamine
SMILESNCc1cnc(Oc2ccc3c(c2)B(O)OC3)cn1
InChIInChI=1S/C12H12BN3O3/c14-4-9-5-16-12(6-15-9)19-10-2-1-8-7-18-13(17)11(8)3-10/h1-3,5-6,17H,4,7,14H2
InChIKeyNEWUSHAOJJAUPA-UHFFFAOYSA-N
MW257.06 g/mol
LogP-0.05
Rot. Bonds3

About [5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]methanamine

[5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]methanamine (PubChem CID 122178902) has the molecular formula C12H12BN3O3 and a molecular weight of 257.06 g/mol. Its IUPAC name is [5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]methanamine.

Molecular Properties

Compound Name[5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]methanamine
PubChem CID122178902
Molecular FormulaC12H12BN3O3
Molecular Weight257.06 g/mol
Exact Mass257.10
IUPAC Name[5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]methanamine
SMILESNCc1cnc(Oc2ccc3c(c2)B(O)OC3)cn1
InChIInChI=1S/C12H12BN3O3/c14-4-9-5-16-12(6-15-9)19-10-2-1-8-7-18-13(17)11(8)3-10/h1-3,5-6,17H,4,7,14H2
InChIKeyNEWUSHAOJJAUPA-UHFFFAOYSA-N
XLogP-0.05
TPSA90.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.06
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 [5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]methanamine?
The IUPAC name of [5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]methanamine (CID 122178902) is [5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]methanamine.
What is the SMILES notation for [5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]methanamine?
The canonical SMILES for [5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]methanamine is NCc1cnc(Oc2ccc3c(c2)B(O)OC3)cn1.
What is the InChIKey of [5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]methanamine?
The InChIKey is NEWUSHAOJJAUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BN3O3/c14-4-9-5-16-12(6-15-9)19-10-2-1-8-7-18-13(17)11(8)3-10/h1-3,5-6,17H,4,7,14H2.
What are the key properties of [5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]methanamine?
[5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]methanamine has a molecular weight of 257.06 g/mol, XLogP of -0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]methanamine is sourced from PubChem (CID 122178902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).