3-[(5-nitroisoquinolin-8-yl)amino]propanoic acid

C12H11N3O4 — CID 103140204

IUPAC3-[(5-nitroisoquinolin-8-yl)amino]propanoic acid
SMILESO=C(O)CCNc1ccc([N+](=O)[O-])c2ccncc12
InChIInChI=1S/C12H11N3O4/c16-12(17)4-6-14-10-1-2-11(15(18)19)8-3-5-13-7-9(8)10/h1-3,5,7,14H,4,6H2,(H,16,17)
InChIKeyQZACBWRSNYSMGT-UHFFFAOYSA-N
MW261.24 g/mol
LogP2.03
Rot. Bonds5

About 3-[(5-nitroisoquinolin-8-yl)amino]propanoic acid

3-[(5-nitroisoquinolin-8-yl)amino]propanoic acid (PubChem CID 103140204) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is 3-[(5-nitroisoquinolin-8-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(5-nitroisoquinolin-8-yl)amino]propanoic acid
PubChem CID103140204
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name3-[(5-nitroisoquinolin-8-yl)amino]propanoic acid
SMILESO=C(O)CCNc1ccc([N+](=O)[O-])c2ccncc12
InChIInChI=1S/C12H11N3O4/c16-12(17)4-6-14-10-1-2-11(15(18)19)8-3-5-13-7-9(8)10/h1-3,5,7,14H,4,6H2,(H,16,17)
InChIKeyQZACBWRSNYSMGT-UHFFFAOYSA-N
XLogP2.03
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(5-nitroisoquinolin-8-yl)amino]propanoate
CID 103141394
N-ethyl-3-[(5-nitroisoquinolin-8-yl)amino]propanamide
CID 103141877
2-[2-[(5-nitroisoquinolin-8-yl)amino]ethoxy]acetic acid
CID 103140462
5-[(5-nitroisoquinolin-8-yl)amino]pentan-1-ol
CID 107318190
6-[(5-nitroisoquinolin-8-yl)amino]hexan-1-ol
CID 107848805
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
3-[(8-nitroquinolin-5-yl)amino]propanoic acid
CID 43449368
3-[(5-nitroisoquinolin-8-yl)amino]butanoic acid
CID 103140216
N-methyl-2-[(5-nitroisoquinolin-8-yl)amino]ethanesulfonamide
CID 106337901
N-(3-methylsulfinylpropyl)-5-nitroisoquinolin-8-amine
CID 103141914

Frequently Asked Questions

What is the IUPAC name of 3-[(5-nitroisoquinolin-8-yl)amino]propanoic acid?
The IUPAC name of 3-[(5-nitroisoquinolin-8-yl)amino]propanoic acid (CID 103140204) is 3-[(5-nitroisoquinolin-8-yl)amino]propanoic acid.
What is the SMILES notation for 3-[(5-nitroisoquinolin-8-yl)amino]propanoic acid?
The canonical SMILES for 3-[(5-nitroisoquinolin-8-yl)amino]propanoic acid is O=C(O)CCNc1ccc([N+](=O)[O-])c2ccncc12.
What is the InChIKey of 3-[(5-nitroisoquinolin-8-yl)amino]propanoic acid?
The InChIKey is QZACBWRSNYSMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c16-12(17)4-6-14-10-1-2-11(15(18)19)8-3-5-13-7-9(8)10/h1-3,5,7,14H,4,6H2,(H,16,17).
What are the key properties of 3-[(5-nitroisoquinolin-8-yl)amino]propanoic acid?
3-[(5-nitroisoquinolin-8-yl)amino]propanoic acid has a molecular weight of 261.24 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-nitroisoquinolin-8-yl)amino]propanoic acid is sourced from PubChem (CID 103140204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).