2-[2-[(5-nitroisoquinolin-8-yl)amino]ethoxy]acetic acid

C13H13N3O5 — CID 103140462

IUPAC2-[2-[(5-nitroisoquinolin-8-yl)amino]ethoxy]acetic acid
SMILESO=C(O)COCCNc1ccc([N+](=O)[O-])c2ccncc12
InChIInChI=1S/C13H13N3O5/c17-13(18)8-21-6-5-15-11-1-2-12(16(19)20)9-3-4-14-7-10(9)11/h1-4,7,15H,5-6,8H2,(H,17,18)
InChIKeyKNGCCDCILOEBOC-UHFFFAOYSA-N
MW291.26 g/mol
LogP1.66
Rot. Bonds7

About 2-[2-[(5-nitroisoquinolin-8-yl)amino]ethoxy]acetic acid

2-[2-[(5-nitroisoquinolin-8-yl)amino]ethoxy]acetic acid (PubChem CID 103140462) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is 2-[2-[(5-nitroisoquinolin-8-yl)amino]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(5-nitroisoquinolin-8-yl)amino]ethoxy]acetic acid
PubChem CID103140462
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name2-[2-[(5-nitroisoquinolin-8-yl)amino]ethoxy]acetic acid
SMILESO=C(O)COCCNc1ccc([N+](=O)[O-])c2ccncc12
InChIInChI=1S/C13H13N3O5/c17-13(18)8-21-6-5-15-11-1-2-12(16(19)20)9-3-4-14-7-10(9)11/h1-4,7,15H,5-6,8H2,(H,17,18)
InChIKeyKNGCCDCILOEBOC-UHFFFAOYSA-N
XLogP1.66
TPSA114.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(5-nitroisoquinolin-8-yl)amino]propanoic acid
CID 103140204
N-(2-ethoxyethyl)-8-nitroisoquinolin-5-amine
CID 43591262
methyl 3-[(5-nitroisoquinolin-8-yl)amino]propanoate
CID 103141394
5-[(5-nitroisoquinolin-8-yl)amino]pentan-1-ol
CID 107318190
6-[(5-nitroisoquinolin-8-yl)amino]hexan-1-ol
CID 107848805
N-ethyl-3-[(5-nitroisoquinolin-8-yl)amino]propanamide
CID 103141877
N-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]acetamide
CID 43397796
N-(3-methylsulfanylpropyl)-5-nitroisoquinolin-8-amine
CID 103141733
N-[2-[(5-nitroisoquinolin-8-yl)amino]ethyl]methanesulfonamide
CID 103141336
5-nitro-N-(1H-pyrazol-4-ylmethyl)isoquinolin-8-amine
CID 103141399
N-(3-methylsulfinylpropyl)-5-nitroisoquinolin-8-amine
CID 103141914
N-methyl-2-[(5-nitroisoquinolin-8-yl)amino]ethanesulfonamide
CID 106337901

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-nitroisoquinolin-8-yl)amino]ethoxy]acetic acid?
The IUPAC name of 2-[2-[(5-nitroisoquinolin-8-yl)amino]ethoxy]acetic acid (CID 103140462) is 2-[2-[(5-nitroisoquinolin-8-yl)amino]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[(5-nitroisoquinolin-8-yl)amino]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[(5-nitroisoquinolin-8-yl)amino]ethoxy]acetic acid is O=C(O)COCCNc1ccc([N+](=O)[O-])c2ccncc12.
What is the InChIKey of 2-[2-[(5-nitroisoquinolin-8-yl)amino]ethoxy]acetic acid?
The InChIKey is KNGCCDCILOEBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c17-13(18)8-21-6-5-15-11-1-2-12(16(19)20)9-3-4-14-7-10(9)11/h1-4,7,15H,5-6,8H2,(H,17,18).
What are the key properties of 2-[2-[(5-nitroisoquinolin-8-yl)amino]ethoxy]acetic acid?
2-[2-[(5-nitroisoquinolin-8-yl)amino]ethoxy]acetic acid has a molecular weight of 291.26 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-nitroisoquinolin-8-yl)amino]ethoxy]acetic acid is sourced from PubChem (CID 103140462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).