1-(1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)propan-2-one

C14H13BN2O4 — CID 59525424

IUPAC1-(1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)propan-2-one
SMILESCC(=O)CC1OB(O)c2cc(Oc3cnccn3)ccc21
InChIInChI=1S/C14H13BN2O4/c1-9(18)6-13-11-3-2-10(7-12(11)15(19)21-13)20-14-8-16-4-5-17-14/h2-5,7-8,13,19H,6H2,1H3
InChIKeyLKVFIOOSRAUCOE-UHFFFAOYSA-N
MW284.08 g/mol
LogP1.01
Rot. Bonds4

About 1-(1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)propan-2-one

1-(1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)propan-2-one (PubChem CID 59525424) has the molecular formula C14H13BN2O4 and a molecular weight of 284.08 g/mol. Its IUPAC name is 1-(1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)propan-2-one.

Molecular Properties

Compound Name1-(1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)propan-2-one
PubChem CID59525424
Molecular FormulaC14H13BN2O4
Molecular Weight284.08 g/mol
Exact Mass284.10
IUPAC Name1-(1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)propan-2-one
SMILESCC(=O)CC1OB(O)c2cc(Oc3cnccn3)ccc21
InChIInChI=1S/C14H13BN2O4/c1-9(18)6-13-11-3-2-10(7-12(11)15(19)21-13)20-14-8-16-4-5-17-14/h2-5,7-8,13,19H,6H2,1H3
InChIKeyLKVFIOOSRAUCOE-UHFFFAOYSA-N
XLogP1.01
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.08
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-Pyrazinyloxy)phenyl]-1-ethanol
CID 3785990
2-[(1,3-Dihydro-1-hydroxy-2,1-benzoxaborol-6-yl)oxy]pyrazine
CID 70956033
2-[(3R)-1-hydroxy-4,5-dimethyl-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl]acetic acid
CID 137348182
Ethyl-2-(4-fluoro-1-hydroxy-6-(pyrazin-2-yloxy)-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acetate
CID 58292620
2-(4-Fluoro-1-hydroxy-6-(pyrazin-2-yloxy)-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acetic acid
CID 58292702
2-(4-fluoro-1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)butanoic acid
CID 67252969
2-[4-fluoro-1-hydroxy-6-(5-methylpyrazin-2-yl)oxy-3H-2,1-benzoxaborol-3-yl]acetic acid
CID 144134207
fluoro 2-(4-fluoro-1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)acetate
CID 144134256
2-[(9R)-7,7-dihydroxy-2,3-dimethyl-4-pyrazin-2-yloxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-9-yl]acetic acid
CID 91826017
1-[4-(2-Pyrazinyloxy)phenyl]-1-propanone
CID 3730312
[1-Hydroxy-4-methyl-6-(pyrazin-2-yloxy)-1,3-dihydro-benzo[c][1,2]oxaborol-3-yl]-acetic acid
CID 50923240
2-(1-Hydroxy-4-isopropoxy-6-(pyrazin-2-yloxy)-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acetic acid
CID 50923241

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)propan-2-one?
The IUPAC name of 1-(1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)propan-2-one (CID 59525424) is 1-(1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)propan-2-one.
What is the SMILES notation for 1-(1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)propan-2-one?
The canonical SMILES for 1-(1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)propan-2-one is CC(=O)CC1OB(O)c2cc(Oc3cnccn3)ccc21.
What is the InChIKey of 1-(1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)propan-2-one?
The InChIKey is LKVFIOOSRAUCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BN2O4/c1-9(18)6-13-11-3-2-10(7-12(11)15(19)21-13)20-14-8-16-4-5-17-14/h2-5,7-8,13,19H,6H2,1H3.
What are the key properties of 1-(1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)propan-2-one?
1-(1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)propan-2-one has a molecular weight of 284.08 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)propan-2-one is sourced from PubChem (CID 59525424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).