2-[(7-aminoisoquinolin-1-yl)amino]acetic acid

C11H11N3O2 — CID 82570060

IUPAC2-[(7-aminoisoquinolin-1-yl)amino]acetic acid
SMILESNc1ccc2ccnc(NCC(=O)O)c2c1
InChIInChI=1S/C11H11N3O2/c12-8-2-1-7-3-4-13-11(9(7)5-8)14-6-10(15)16/h1-5H,6,12H2,(H,13,14)(H,15,16)
InChIKeyWAETYZUGXGIMLY-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.31
Rot. Bonds3

About 2-[(7-aminoisoquinolin-1-yl)amino]acetic acid

2-[(7-aminoisoquinolin-1-yl)amino]acetic acid (PubChem CID 82570060) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 2-[(7-aminoisoquinolin-1-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[(7-aminoisoquinolin-1-yl)amino]acetic acid
PubChem CID82570060
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name2-[(7-aminoisoquinolin-1-yl)amino]acetic acid
SMILESNc1ccc2ccnc(NCC(=O)O)c2c1
InChIInChI=1S/C11H11N3O2/c12-8-2-1-7-3-4-13-11(9(7)5-8)14-6-10(15)16/h1-5H,6,12H2,(H,13,14)(H,15,16)
InChIKeyWAETYZUGXGIMLY-UHFFFAOYSA-N
XLogP1.31
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.31
H-Bond Donors ≤ 53
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 2-[(7-aminoisoquinolin-1-yl)amino]acetic acid?
The IUPAC name of 2-[(7-aminoisoquinolin-1-yl)amino]acetic acid (CID 82570060) is 2-[(7-aminoisoquinolin-1-yl)amino]acetic acid.
What is the SMILES notation for 2-[(7-aminoisoquinolin-1-yl)amino]acetic acid?
The canonical SMILES for 2-[(7-aminoisoquinolin-1-yl)amino]acetic acid is Nc1ccc2ccnc(NCC(=O)O)c2c1.
What is the InChIKey of 2-[(7-aminoisoquinolin-1-yl)amino]acetic acid?
The InChIKey is WAETYZUGXGIMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c12-8-2-1-7-3-4-13-11(9(7)5-8)14-6-10(15)16/h1-5H,6,12H2,(H,13,14)(H,15,16).
What are the key properties of 2-[(7-aminoisoquinolin-1-yl)amino]acetic acid?
2-[(7-aminoisoquinolin-1-yl)amino]acetic acid has a molecular weight of 217.23 g/mol, XLogP of 1.31, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-aminoisoquinolin-1-yl)amino]acetic acid is sourced from PubChem (CID 82570060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).