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

C13H13N3O4 — CID 103140216

IUPAC3-[(5-nitroisoquinolin-8-yl)amino]butanoic acid
SMILESCC(CC(=O)O)Nc1ccc([N+](=O)[O-])c2ccncc12
InChIInChI=1S/C13H13N3O4/c1-8(6-13(17)18)15-11-2-3-12(16(19)20)9-4-5-14-7-10(9)11/h2-5,7-8,15H,6H2,1H3,(H,17,18)
InChIKeySWVGJDMYFIJYMQ-UHFFFAOYSA-N
MW275.26 g/mol
LogP2.42
Rot. Bonds5

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

3-[(5-nitroisoquinolin-8-yl)amino]butanoic acid (PubChem CID 103140216) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 3-[(5-nitroisoquinolin-8-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-[(5-nitroisoquinolin-8-yl)amino]butanoic acid
PubChem CID103140216
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name3-[(5-nitroisoquinolin-8-yl)amino]butanoic acid
SMILESCC(CC(=O)O)Nc1ccc([N+](=O)[O-])c2ccncc12
InChIInChI=1S/C13H13N3O4/c1-8(6-13(17)18)15-11-2-3-12(16(19)20)9-4-5-14-7-10(9)11/h2-5,7-8,15H,6H2,1H3,(H,17,18)
InChIKeySWVGJDMYFIJYMQ-UHFFFAOYSA-N
XLogP2.42
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.42
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

N-(1-methylsulfinylpropan-2-yl)-5-nitroisoquinolin-8-amine
CID 103141912
N-butan-2-yl-8-nitroisoquinolin-5-amine
CID 43386182
N-(1-ethoxypropan-2-yl)-5-nitroisoquinolin-8-amine
CID 103141584
methyl 2-[(5-nitroisoquinolin-8-yl)amino]propanoate
CID 103141316
N-(3-methylpentan-2-yl)-5-nitroisoquinolin-8-amine
CID 103141503
3-[(8-nitroquinolin-5-yl)amino]butanoic acid
CID 43449375
3-[(5-nitroisoquinolin-8-yl)amino]propanoic acid
CID 103140204
2-[(8-nitroisoquinolin-5-yl)amino]butanoic acid
CID 43470187
2-[(5-nitroisoquinolin-8-yl)amino]pent-4-enoic acid
CID 103140526
N-(1-methoxy-3-methylbutan-2-yl)-5-nitroisoquinolin-8-amine
CID 103141780
N-(3-methylbutan-2-yl)-8-nitroisoquinolin-5-amine
CID 43386249
2-methyl-3-[(8-nitroisoquinolin-5-yl)amino]propanoic acid
CID 62676610

Frequently Asked Questions

What is the IUPAC name of 3-[(5-nitroisoquinolin-8-yl)amino]butanoic acid?
The IUPAC name of 3-[(5-nitroisoquinolin-8-yl)amino]butanoic acid (CID 103140216) is 3-[(5-nitroisoquinolin-8-yl)amino]butanoic acid.
What is the SMILES notation for 3-[(5-nitroisoquinolin-8-yl)amino]butanoic acid?
The canonical SMILES for 3-[(5-nitroisoquinolin-8-yl)amino]butanoic acid is CC(CC(=O)O)Nc1ccc([N+](=O)[O-])c2ccncc12.
What is the InChIKey of 3-[(5-nitroisoquinolin-8-yl)amino]butanoic acid?
The InChIKey is SWVGJDMYFIJYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-8(6-13(17)18)15-11-2-3-12(16(19)20)9-4-5-14-7-10(9)11/h2-5,7-8,15H,6H2,1H3,(H,17,18).
What are the key properties of 3-[(5-nitroisoquinolin-8-yl)amino]butanoic acid?
3-[(5-nitroisoquinolin-8-yl)amino]butanoic acid has a molecular weight of 275.26 g/mol, XLogP of 2.42, 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]butanoic acid is sourced from PubChem (CID 103140216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).