3-acetyl-5-borono-N-hydroxybenzeneamine oxide

C8H10BNO5 — CID 174325879

IUPAC3-acetyl-5-borono-N-hydroxybenzeneamine oxide
SMILESCC(=O)c1cc(B(O)O)cc([NH+]([O-])O)c1
InChIInChI=1S/C8H10BNO5/c1-5(11)6-2-7(9(12)13)4-8(3-6)10(14)15/h2-4,10,12-14H,1H3
InChIKeyZEUAFIPPCAGTHR-UHFFFAOYSA-N
MW210.98 g/mol
LogP-2.03
Rot. Bonds3

About 3-acetyl-5-borono-N-hydroxybenzeneamine oxide

3-acetyl-5-borono-N-hydroxybenzeneamine oxide (PubChem CID 174325879) has the molecular formula C8H10BNO5 and a molecular weight of 210.98 g/mol. Its IUPAC name is 3-acetyl-5-borono-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name3-acetyl-5-borono-N-hydroxybenzeneamine oxide
PubChem CID174325879
Molecular FormulaC8H10BNO5
Molecular Weight210.98 g/mol
Exact Mass211.07
IUPAC Name3-acetyl-5-borono-N-hydroxybenzeneamine oxide
SMILESCC(=O)c1cc(B(O)O)cc([NH+]([O-])O)c1
InChIInChI=1S/C8H10BNO5/c1-5(11)6-2-7(9(12)13)4-8(3-6)10(14)15/h2-4,10,12-14H,1H3
InChIKeyZEUAFIPPCAGTHR-UHFFFAOYSA-N
XLogP-2.03
TPSA105.26 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.98
LogP ≤ 5-2.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-acetyl-5-nitrophenyl)boronic acid
CID 59641613
3-(4-acetylphenyl)-N-hydroxybenzeneamine oxide
CID 163179435
(4-acetylphenyl)boronic acid;molecular hydrogen
CID 143678764
(5-acetylthiophen-3-yl)boronic acid
CID 23005444
[3-(dimethylcarbamoyl)-5-fluorophenyl]boronic acid
CID 44717543
1-(3-acetyl-5-methylphenyl)ethanone;ethane
CID 142103327
5-acetyl-3-chloro-2-nitrobenzaldehyde
CID 171004390
phenylboronic acid;propan-2-one
CID 175374589
1-(3-chloro-5-fluoro-4-nitrophenyl)ethanone
CID 171007567
1-(4-methylphenyl)ethanone;phenylboronic acid;1-(4-phenylphenyl)ethanone
CID 165094537
sodium 3-acetylphenolate
CID 23687390
1-[4-(dimethylamino)-3,5-difluorophenyl]ethanone
CID 83383426

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5-borono-N-hydroxybenzeneamine oxide?
The IUPAC name of 3-acetyl-5-borono-N-hydroxybenzeneamine oxide (CID 174325879) is 3-acetyl-5-borono-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 3-acetyl-5-borono-N-hydroxybenzeneamine oxide?
The canonical SMILES for 3-acetyl-5-borono-N-hydroxybenzeneamine oxide is CC(=O)c1cc(B(O)O)cc([NH+]([O-])O)c1.
What is the InChIKey of 3-acetyl-5-borono-N-hydroxybenzeneamine oxide?
The InChIKey is ZEUAFIPPCAGTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BNO5/c1-5(11)6-2-7(9(12)13)4-8(3-6)10(14)15/h2-4,10,12-14H,1H3.
What are the key properties of 3-acetyl-5-borono-N-hydroxybenzeneamine oxide?
3-acetyl-5-borono-N-hydroxybenzeneamine oxide has a molecular weight of 210.98 g/mol, XLogP of -2.03, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5-borono-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 174325879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).