3-amino-5-(1,3-benzodioxol-5-yl)benzoic acid

C14H11NO4 — CID 53226204

IUPAC3-amino-5-(1,3-benzodioxol-5-yl)benzoic acid
SMILESNc1cc(C(=O)O)cc(-c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C14H11NO4/c15-11-4-9(3-10(5-11)14(16)17)8-1-2-12-13(6-8)19-7-18-12/h1-6H,7,15H2,(H,16,17)
InChIKeyPGGHLIXPLNWTIK-UHFFFAOYSA-N
MW257.25 g/mol
LogP2.36
Rot. Bonds2

About 3-amino-5-(1,3-benzodioxol-5-yl)benzoic acid

3-amino-5-(1,3-benzodioxol-5-yl)benzoic acid (PubChem CID 53226204) has the molecular formula C14H11NO4 and a molecular weight of 257.25 g/mol. Its IUPAC name is 3-amino-5-(1,3-benzodioxol-5-yl)benzoic acid.

Molecular Properties

Compound Name3-amino-5-(1,3-benzodioxol-5-yl)benzoic acid
PubChem CID53226204
Molecular FormulaC14H11NO4
Molecular Weight257.25 g/mol
Exact Mass257.07
IUPAC Name3-amino-5-(1,3-benzodioxol-5-yl)benzoic acid
SMILESNc1cc(C(=O)O)cc(-c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C14H11NO4/c15-11-4-9(3-10(5-11)14(16)17)8-1-2-12-13(6-8)19-7-18-12/h1-6H,7,15H2,(H,16,17)
InChIKeyPGGHLIXPLNWTIK-UHFFFAOYSA-N
XLogP2.36
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(1,3-benzodioxol-5-yl)benzoic acid?
The IUPAC name of 3-amino-5-(1,3-benzodioxol-5-yl)benzoic acid (CID 53226204) is 3-amino-5-(1,3-benzodioxol-5-yl)benzoic acid.
What is the SMILES notation for 3-amino-5-(1,3-benzodioxol-5-yl)benzoic acid?
The canonical SMILES for 3-amino-5-(1,3-benzodioxol-5-yl)benzoic acid is Nc1cc(C(=O)O)cc(-c2ccc3c(c2)OCO3)c1.
What is the InChIKey of 3-amino-5-(1,3-benzodioxol-5-yl)benzoic acid?
The InChIKey is PGGHLIXPLNWTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO4/c15-11-4-9(3-10(5-11)14(16)17)8-1-2-12-13(6-8)19-7-18-12/h1-6H,7,15H2,(H,16,17).
What are the key properties of 3-amino-5-(1,3-benzodioxol-5-yl)benzoic acid?
3-amino-5-(1,3-benzodioxol-5-yl)benzoic acid has a molecular weight of 257.25 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(1,3-benzodioxol-5-yl)benzoic acid is sourced from PubChem (CID 53226204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).