2-acetyloxybenzoic acid;azane;ethanol;hydrate

C11H19NO6 — CID 174981083

IUPAC2-acetyloxybenzoic acid;azane;ethanol;hydrate
SMILESCC(=O)Oc1ccccc1C(=O)O.CCO.N.O
InChIInChI=1S/C9H8O4.C2H6O.H3N.H2O/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;1-2-3;;/h2-5H,1H3,(H,11,12);3H,2H2,1H3;1H3;1H2
InChIKeyUMEBPAOJSWHJOB-UHFFFAOYSA-N
MW261.27 g/mol
LogP0.65
Rot. Bonds2

About 2-acetyloxybenzoic acid;azane;ethanol;hydrate

2-acetyloxybenzoic acid;azane;ethanol;hydrate (PubChem CID 174981083) has the molecular formula C11H19NO6 and a molecular weight of 261.27 g/mol. Its IUPAC name is 2-acetyloxybenzoic acid;azane;ethanol;hydrate.

Molecular Properties

Compound Name2-acetyloxybenzoic acid;azane;ethanol;hydrate
PubChem CID174981083
Molecular FormulaC11H19NO6
Molecular Weight261.27 g/mol
Exact Mass261.12
IUPAC Name2-acetyloxybenzoic acid;azane;ethanol;hydrate
SMILESCC(=O)Oc1ccccc1C(=O)O.CCO.N.O
InChIInChI=1S/C9H8O4.C2H6O.H3N.H2O/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;1-2-3;;/h2-5H,1H3,(H,11,12);3H,2H2,1H3;1H3;1H2
InChIKeyUMEBPAOJSWHJOB-UHFFFAOYSA-N
XLogP0.65
TPSA150.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-acetyloxybenzoic acid;azane;ethanol;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

potassium;2-acetyloxybenzoic acid;chloride
CID 161210106
2-acetyloxybenzoic acid;ethene
CID 67877309
2-[2-(2-acetyloxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 67421543
2-acetyloxybenzoic acid;(E)-but-2-enedioic acid
CID 135328306
2-acetyloxybenzoic acid;1-phenylbutan-2-one
CID 174706328
CID 67770189
CID 67770189
CID 67784645
CID 67784645
dipotassium;2-acetyloxybenzoate;2-acetyloxybenzoic acid;hydrogen carbonate
CID 21285853
[2-(2-hydroxyacetyl)phenyl] acetate
CID 101117820
2-acetyloxybenzoic acid;2-aminoacetic acid;2-hydroxyethyl(trimethyl)azanium
CID 121364923
2-(2-acetyloxybenzoyl)oxybenzoic acid;1-chloropentane
CID 174970896
2-acetyloxybenzoic acid;1,3-dinitrooxypropan-2-yl nitrate
CID 87410519

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxybenzoic acid;azane;ethanol;hydrate?
The IUPAC name of 2-acetyloxybenzoic acid;azane;ethanol;hydrate (CID 174981083) is 2-acetyloxybenzoic acid;azane;ethanol;hydrate.
What is the SMILES notation for 2-acetyloxybenzoic acid;azane;ethanol;hydrate?
The canonical SMILES for 2-acetyloxybenzoic acid;azane;ethanol;hydrate is CC(=O)Oc1ccccc1C(=O)O.CCO.N.O.
What is the InChIKey of 2-acetyloxybenzoic acid;azane;ethanol;hydrate?
The InChIKey is UMEBPAOJSWHJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4.C2H6O.H3N.H2O/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;1-2-3;;/h2-5H,1H3,(H,11,12);3H,2H2,1H3;1H3;1H2.
What are the key properties of 2-acetyloxybenzoic acid;azane;ethanol;hydrate?
2-acetyloxybenzoic acid;azane;ethanol;hydrate has a molecular weight of 261.27 g/mol, XLogP of 0.65, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxybenzoic acid;azane;ethanol;hydrate is sourced from PubChem (CID 174981083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).