[2-[(dihydroxyamino)oxymethyl]phenyl] 2-acetyloxybenzoate

C16H15NO7 — CID 89125455

IUPAC[2-[(dihydroxyamino)oxymethyl]phenyl] 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)Oc1ccccc1CON(O)O
InChIInChI=1S/C16H15NO7/c1-11(18)23-15-9-5-3-7-13(15)16(19)24-14-8-4-2-6-12(14)10-22-17(20)21/h2-9,20-21H,10H2,1H3
InChIKeyYTPQLDIVNLEMAU-UHFFFAOYSA-N
MW333.30 g/mol
LogP2.34
Rot. Bonds6

About [2-[(dihydroxyamino)oxymethyl]phenyl] 2-acetyloxybenzoate

[2-[(dihydroxyamino)oxymethyl]phenyl] 2-acetyloxybenzoate (PubChem CID 89125455) has the molecular formula C16H15NO7 and a molecular weight of 333.30 g/mol. Its IUPAC name is [2-[(dihydroxyamino)oxymethyl]phenyl] 2-acetyloxybenzoate.

Molecular Properties

Compound Name[2-[(dihydroxyamino)oxymethyl]phenyl] 2-acetyloxybenzoate
PubChem CID89125455
Molecular FormulaC16H15NO7
Molecular Weight333.30 g/mol
Exact Mass333.08
IUPAC Name[2-[(dihydroxyamino)oxymethyl]phenyl] 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)Oc1ccccc1CON(O)O
InChIInChI=1S/C16H15NO7/c1-11(18)23-15-9-5-3-7-13(15)16(19)24-14-8-4-2-6-12(14)10-22-17(20)21/h2-9,20-21H,10H2,1H3
InChIKeyYTPQLDIVNLEMAU-UHFFFAOYSA-N
XLogP2.34
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(3R,3aR,6S,6aR)-6-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-[(dihydroxyamino)oxymethyl]benzoate
CID 88973180
[2-(3-methyl-2-methylidenebutyl)phenyl] 2-acetyloxybenzoate
CID 165014621
2-[2-(2-acetyloxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 67421543
(2-acetyloxyphenyl)methyl acetate
CID 10889107
[4-(chloromethyl)phenyl] 2-acetyloxybenzoate
CID 10859700
(2-acetamidophenyl)methyl 2-acetyloxybenzoate
CID 20571663
2-acetyloxyethyl 2-acetyloxybenzoate
CID 91699041
ethyl 2-acetyloxybenzoate;hydrochloride
CID 168984732
2-(2-acetyloxybenzoyl)oxybenzoic acid;1-chloropentane
CID 174970896
6-(2-acetyloxybenzoyl)oxyhexyl 2-acetyloxybenzoate
CID 18720465
[3-(2-acetyloxybenzoyl)oxy-2-[[2-[[3-(2-acetyloxybenzoyl)oxy-2,2-bis[(2-acetyloxybenzoyl)oxymethyl]propoxy]methyl]-2-[(2-acetyloxybenzoyl)oxymethyl]-3-[(2-acetyloxyphenyl)methoxy]propoxy]methyl]-2-[(2-acetyloxybenzoyl)oxymethyl]propyl] 2-(2-oxopropyl)benzoate
CID 89007242
methyl 2-[[2-(2-acetyloxyphenyl)acetyl]amino]benzoate
CID 11450246

Frequently Asked Questions

What is the IUPAC name of [2-[(dihydroxyamino)oxymethyl]phenyl] 2-acetyloxybenzoate?
The IUPAC name of [2-[(dihydroxyamino)oxymethyl]phenyl] 2-acetyloxybenzoate (CID 89125455) is [2-[(dihydroxyamino)oxymethyl]phenyl] 2-acetyloxybenzoate.
What is the SMILES notation for [2-[(dihydroxyamino)oxymethyl]phenyl] 2-acetyloxybenzoate?
The canonical SMILES for [2-[(dihydroxyamino)oxymethyl]phenyl] 2-acetyloxybenzoate is CC(=O)Oc1ccccc1C(=O)Oc1ccccc1CON(O)O.
What is the InChIKey of [2-[(dihydroxyamino)oxymethyl]phenyl] 2-acetyloxybenzoate?
The InChIKey is YTPQLDIVNLEMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO7/c1-11(18)23-15-9-5-3-7-13(15)16(19)24-14-8-4-2-6-12(14)10-22-17(20)21/h2-9,20-21H,10H2,1H3.
What are the key properties of [2-[(dihydroxyamino)oxymethyl]phenyl] 2-acetyloxybenzoate?
[2-[(dihydroxyamino)oxymethyl]phenyl] 2-acetyloxybenzoate has a molecular weight of 333.30 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(dihydroxyamino)oxymethyl]phenyl] 2-acetyloxybenzoate is sourced from PubChem (CID 89125455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).