4-amino-2-(2-bicyclo[2.2.1]heptanyloxy)benzoic acid

C14H17NO3 — CID 114245708

IUPAC4-amino-2-(2-bicyclo[2.2.1]heptanyloxy)benzoic acid
SMILESNc1ccc(C(=O)O)c(OC2CC3CCC2C3)c1
InChIInChI=1S/C14H17NO3/c15-10-3-4-11(14(16)17)13(7-10)18-12-6-8-1-2-9(12)5-8/h3-4,7-9,12H,1-2,5-6,15H2,(H,16,17)
InChIKeyZMNGYVQMARKZDD-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.53
Rot. Bonds3

About 4-amino-2-(2-bicyclo[2.2.1]heptanyloxy)benzoic acid

4-amino-2-(2-bicyclo[2.2.1]heptanyloxy)benzoic acid (PubChem CID 114245708) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 4-amino-2-(2-bicyclo[2.2.1]heptanyloxy)benzoic acid.

Molecular Properties

Compound Name4-amino-2-(2-bicyclo[2.2.1]heptanyloxy)benzoic acid
PubChem CID114245708
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name4-amino-2-(2-bicyclo[2.2.1]heptanyloxy)benzoic acid
SMILESNc1ccc(C(=O)O)c(OC2CC3CCC2C3)c1
InChIInChI=1S/C14H17NO3/c15-10-3-4-11(14(16)17)13(7-10)18-12-6-8-1-2-9(12)5-8/h3-4,7-9,12H,1-2,5-6,15H2,(H,16,17)
InChIKeyZMNGYVQMARKZDD-UHFFFAOYSA-N
XLogP2.53
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Phenyl 4-aminosalicylate
CID 8609
Methyl p-aminosalicylate
CID 77787
Para-tolyl 4-aminosalicylate
CID 91815
4-Amino-o-anisic acid
CID 75599
Benzoic acid, 4-amino-2-hydroxy-, ethyl ester
CID 201474
1-Methylethyl 4-amino-2-hydroxybenzoate
CID 201455
Methyl 4-amino-o-anisate
CID 168705
2-Ethoxy-4-aminobenzoic acid
CID 10176385
2-Butyloxy4-aminobenzoic acid
CID 9877734
Acetyl 4-aminosalicylic acid
CID 147034
4-Amino-2-(hexyloxy)benzoic acid
CID 325341
2-Allyloxy-4-aminobenzoic acid
CID 350680

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2-bicyclo[2.2.1]heptanyloxy)benzoic acid?
The IUPAC name of 4-amino-2-(2-bicyclo[2.2.1]heptanyloxy)benzoic acid (CID 114245708) is 4-amino-2-(2-bicyclo[2.2.1]heptanyloxy)benzoic acid.
What is the SMILES notation for 4-amino-2-(2-bicyclo[2.2.1]heptanyloxy)benzoic acid?
The canonical SMILES for 4-amino-2-(2-bicyclo[2.2.1]heptanyloxy)benzoic acid is Nc1ccc(C(=O)O)c(OC2CC3CCC2C3)c1.
What is the InChIKey of 4-amino-2-(2-bicyclo[2.2.1]heptanyloxy)benzoic acid?
The InChIKey is ZMNGYVQMARKZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c15-10-3-4-11(14(16)17)13(7-10)18-12-6-8-1-2-9(12)5-8/h3-4,7-9,12H,1-2,5-6,15H2,(H,16,17).
What are the key properties of 4-amino-2-(2-bicyclo[2.2.1]heptanyloxy)benzoic acid?
4-amino-2-(2-bicyclo[2.2.1]heptanyloxy)benzoic acid has a molecular weight of 247.29 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2-bicyclo[2.2.1]heptanyloxy)benzoic acid is sourced from PubChem (CID 114245708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).