2-acetyloxy-5-aminobenzoic acid

C9H9NO4 — CID 13140652

IUPAC2-acetyloxy-5-aminobenzoic acid
SMILESCC(=O)Oc1ccc(N)cc1C(=O)O
InChIInChI=1S/C9H9NO4/c1-5(11)14-8-3-2-6(10)4-7(8)9(12)13/h2-4H,10H2,1H3,(H,12,13)
InChIKeyPNKIVCMRLDCYJE-UHFFFAOYSA-N
MW195.17 g/mol
LogP0.89
Rot. Bonds2

About 2-acetyloxy-5-aminobenzoic acid

2-acetyloxy-5-aminobenzoic acid (PubChem CID 13140652) has the molecular formula C9H9NO4 and a molecular weight of 195.17 g/mol. Its IUPAC name is 2-acetyloxy-5-aminobenzoic acid.

Molecular Properties

Compound Name2-acetyloxy-5-aminobenzoic acid
PubChem CID13140652
Molecular FormulaC9H9NO4
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Name2-acetyloxy-5-aminobenzoic acid
SMILESCC(=O)Oc1ccc(N)cc1C(=O)O
InChIInChI=1S/C9H9NO4/c1-5(11)14-8-3-2-6(10)4-7(8)9(12)13/h2-4H,10H2,1H3,(H,12,13)
InChIKeyPNKIVCMRLDCYJE-UHFFFAOYSA-N
XLogP0.89
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-acetyloxy-5-aminobenzoic acid 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

5-amino-2-prop-2-enoyloxybenzoic acid
CID 69379168
5-amino-2-propoxycarbonyloxybenzoic acid
CID 139745149
2-(2-acetyloxybenzoyl)oxy-4-aminobenzoic acid
CID 22723938
5-amino-2-[4-(4-amino-2-carboxyphenoxy)phenoxy]benzoic acid
CID 139816343
2-acetyloxy-4-(4-acetyloxy-3-carboxyphenyl)benzoic acid
CID 122608425
5-amino-2-(4-bromo-2-propan-2-ylphenoxy)benzoic acid
CID 115402590
2-acetyloxy-5-nitrobenzoic acid
CID 5211294
5-amino-2-(difluoromethoxy)benzoic acid;hydrochloride
CID 50988657
(4-amino-7-oxocyclohepta-1,3,5-trien-1-yl) acetate
CID 71339719
5-amino-2-(2-bromo-4-methylphenoxy)benzoic acid
CID 54888290
potassium;2-acetyloxybenzoic acid;chloride
CID 161210106
2-acetyloxybenzoic acid;ethene
CID 67877309

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-5-aminobenzoic acid?
The IUPAC name of 2-acetyloxy-5-aminobenzoic acid (CID 13140652) is 2-acetyloxy-5-aminobenzoic acid.
What is the SMILES notation for 2-acetyloxy-5-aminobenzoic acid?
The canonical SMILES for 2-acetyloxy-5-aminobenzoic acid is CC(=O)Oc1ccc(N)cc1C(=O)O.
What is the InChIKey of 2-acetyloxy-5-aminobenzoic acid?
The InChIKey is PNKIVCMRLDCYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4/c1-5(11)14-8-3-2-6(10)4-7(8)9(12)13/h2-4H,10H2,1H3,(H,12,13).
What are the key properties of 2-acetyloxy-5-aminobenzoic acid?
2-acetyloxy-5-aminobenzoic acid has a molecular weight of 195.17 g/mol, XLogP of 0.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-5-aminobenzoic acid is sourced from PubChem (CID 13140652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).