5-amino-2-(4-oxocyclohexyl)oxybenzoic acid

C13H15NO4 — CID 117096019

IUPAC5-amino-2-(4-oxocyclohexyl)oxybenzoic acid
SMILESNc1ccc(OC2CCC(=O)CC2)c(C(=O)O)c1
InChIInChI=1S/C13H15NO4/c14-8-1-6-12(11(7-8)13(16)17)18-10-4-2-9(15)3-5-10/h1,6-7,10H,2-5,14H2,(H,16,17)
InChIKeyJKNZZDCSAGWMIY-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.86
Rot. Bonds3

About 5-amino-2-(4-oxocyclohexyl)oxybenzoic acid

5-amino-2-(4-oxocyclohexyl)oxybenzoic acid (PubChem CID 117096019) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 5-amino-2-(4-oxocyclohexyl)oxybenzoic acid.

Molecular Properties

Compound Name5-amino-2-(4-oxocyclohexyl)oxybenzoic acid
PubChem CID117096019
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name5-amino-2-(4-oxocyclohexyl)oxybenzoic acid
SMILESNc1ccc(OC2CCC(=O)CC2)c(C(=O)O)c1
InChIInChI=1S/C13H15NO4/c14-8-1-6-12(11(7-8)13(16)17)18-10-4-2-9(15)3-5-10/h1,6-7,10H,2-5,14H2,(H,16,17)
InChIKeyJKNZZDCSAGWMIY-UHFFFAOYSA-N
XLogP1.86
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-amino-2-(4-oxocyclohexyl)oxybenzoic 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-(4,4-dimethylcyclohexyl)oxybenzoic acid
CID 114341713
5-amino-2-(3-hydroxycyclohexyl)oxybenzoic acid
CID 117096010
5-amino-2-(thietan-3-yloxy)benzoic acid
CID 84689823
4-(4-amino-2-fluorophenoxy)cyclohexan-1-one
CID 117096207
5-amino-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]benzoic acid
CID 117096026
5-amino-2-cyclohexyloxybenzamide
CID 55125066
5-amino-2-(cyclopropylmethoxy)benzoic acid
CID 43560606
5-amino-2-(difluoromethoxy)benzoic acid;hydrochloride
CID 50988657
2-acetyloxy-5-aminobenzoic acid
CID 13140652
5-amino-2-(2-cyanocyclohexyl)oxybenzoic acid
CID 117096013
4-amino-2-(4-ethylcyclohexyl)oxybenzoic acid
CID 106954895
2-cyclopentyloxy-5-iodobenzoic acid
CID 82995934

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(4-oxocyclohexyl)oxybenzoic acid?
The IUPAC name of 5-amino-2-(4-oxocyclohexyl)oxybenzoic acid (CID 117096019) is 5-amino-2-(4-oxocyclohexyl)oxybenzoic acid.
What is the SMILES notation for 5-amino-2-(4-oxocyclohexyl)oxybenzoic acid?
The canonical SMILES for 5-amino-2-(4-oxocyclohexyl)oxybenzoic acid is Nc1ccc(OC2CCC(=O)CC2)c(C(=O)O)c1.
What is the InChIKey of 5-amino-2-(4-oxocyclohexyl)oxybenzoic acid?
The InChIKey is JKNZZDCSAGWMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c14-8-1-6-12(11(7-8)13(16)17)18-10-4-2-9(15)3-5-10/h1,6-7,10H,2-5,14H2,(H,16,17).
What are the key properties of 5-amino-2-(4-oxocyclohexyl)oxybenzoic acid?
5-amino-2-(4-oxocyclohexyl)oxybenzoic acid has a molecular weight of 249.27 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(4-oxocyclohexyl)oxybenzoic acid is sourced from PubChem (CID 117096019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).