4-(5-aminoisoquinolin-8-yl)benzoic acid

C16H12N2O2 — CID 82583234

IUPAC4-(5-aminoisoquinolin-8-yl)benzoic acid
SMILESNc1ccc(-c2ccc(C(=O)O)cc2)c2cnccc12
InChIInChI=1S/C16H12N2O2/c17-15-6-5-12(14-9-18-8-7-13(14)15)10-1-3-11(4-2-10)16(19)20/h1-9H,17H2,(H,19,20)
InChIKeyOTXJECXJJSBUPB-UHFFFAOYSA-N
MW264.28 g/mol
LogP3.18
Rot. Bonds2

About 4-(5-aminoisoquinolin-8-yl)benzoic acid

4-(5-aminoisoquinolin-8-yl)benzoic acid (PubChem CID 82583234) has the molecular formula C16H12N2O2 and a molecular weight of 264.28 g/mol. Its IUPAC name is 4-(5-aminoisoquinolin-8-yl)benzoic acid.

Molecular Properties

Compound Name4-(5-aminoisoquinolin-8-yl)benzoic acid
PubChem CID82583234
Molecular FormulaC16H12N2O2
Molecular Weight264.28 g/mol
Exact Mass264.09
IUPAC Name4-(5-aminoisoquinolin-8-yl)benzoic acid
SMILESNc1ccc(-c2ccc(C(=O)O)cc2)c2cnccc12
InChIInChI=1S/C16H12N2O2/c17-15-6-5-12(14-9-18-8-7-13(14)15)10-1-3-11(4-2-10)16(19)20/h1-9H,17H2,(H,19,20)
InChIKeyOTXJECXJJSBUPB-UHFFFAOYSA-N
XLogP3.18
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-aminoisoquinolin-8-yl)benzoic acid?
The IUPAC name of 4-(5-aminoisoquinolin-8-yl)benzoic acid (CID 82583234) is 4-(5-aminoisoquinolin-8-yl)benzoic acid.
What is the SMILES notation for 4-(5-aminoisoquinolin-8-yl)benzoic acid?
The canonical SMILES for 4-(5-aminoisoquinolin-8-yl)benzoic acid is Nc1ccc(-c2ccc(C(=O)O)cc2)c2cnccc12.
What is the InChIKey of 4-(5-aminoisoquinolin-8-yl)benzoic acid?
The InChIKey is OTXJECXJJSBUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2/c17-15-6-5-12(14-9-18-8-7-13(14)15)10-1-3-11(4-2-10)16(19)20/h1-9H,17H2,(H,19,20).
What are the key properties of 4-(5-aminoisoquinolin-8-yl)benzoic acid?
4-(5-aminoisoquinolin-8-yl)benzoic acid has a molecular weight of 264.28 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-aminoisoquinolin-8-yl)benzoic acid is sourced from PubChem (CID 82583234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).