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

C13H13N3O4 — CID 43470187

IUPAC2-[(8-nitroisoquinolin-5-yl)amino]butanoic acid
SMILESCCC(Nc1ccc([N+](=O)[O-])c2cnccc12)C(=O)O
InChIInChI=1S/C13H13N3O4/c1-2-10(13(17)18)15-11-3-4-12(16(19)20)9-7-14-6-5-8(9)11/h3-7,10,15H,2H2,1H3,(H,17,18)
InChIKeyNXHOGQJXNDSBMV-UHFFFAOYSA-N
MW275.26 g/mol
LogP2.42
Rot. Bonds5

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

2-[(8-nitroisoquinolin-5-yl)amino]butanoic acid (PubChem CID 43470187) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 2-[(8-nitroisoquinolin-5-yl)amino]butanoic acid.

Molecular Properties

Compound Name2-[(8-nitroisoquinolin-5-yl)amino]butanoic acid
PubChem CID43470187
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name2-[(8-nitroisoquinolin-5-yl)amino]butanoic acid
SMILESCCC(Nc1ccc([N+](=O)[O-])c2cnccc12)C(=O)O
InChIInChI=1S/C13H13N3O4/c1-2-10(13(17)18)15-11-3-4-12(16(19)20)9-7-14-6-5-8(9)11/h3-7,10,15H,2H2,1H3,(H,17,18)
InChIKeyNXHOGQJXNDSBMV-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-butan-2-yl-8-nitroisoquinolin-5-amine
CID 43386182
2-methyl-3-[(8-nitroisoquinolin-5-yl)amino]propanoic acid
CID 62676610
2-[(5-nitroisoquinolin-8-yl)amino]pent-4-enoic acid
CID 103140526
N-(3-methylbutan-2-yl)-8-nitroisoquinolin-5-amine
CID 43386249
N-(2-ethylbutyl)-8-nitroisoquinolin-5-amine
CID 115613221
3-[(5-nitroisoquinolin-8-yl)amino]butanoic acid
CID 103140216
N-(3-methylpentan-2-yl)-5-nitroisoquinolin-8-amine
CID 103141503
8-nitro-N-(1-phenylethyl)isoquinolin-5-amine
CID 78782964
1-N-(8-nitroisoquinolin-5-yl)butane-1,2-diamine
CID 55228583
4-methyl-3-[(8-nitroisoquinolin-5-yl)amino]pentan-1-ol
CID 103696573
N-tert-butyl-2-[(8-nitroisoquinolin-5-yl)amino]acetamide
CID 51210539
N-(2,2-difluoroethyl)-8-nitroisoquinolin-5-amine
CID 79099061

Frequently Asked Questions

What is the IUPAC name of 2-[(8-nitroisoquinolin-5-yl)amino]butanoic acid?
The IUPAC name of 2-[(8-nitroisoquinolin-5-yl)amino]butanoic acid (CID 43470187) is 2-[(8-nitroisoquinolin-5-yl)amino]butanoic acid.
What is the SMILES notation for 2-[(8-nitroisoquinolin-5-yl)amino]butanoic acid?
The canonical SMILES for 2-[(8-nitroisoquinolin-5-yl)amino]butanoic acid is CCC(Nc1ccc([N+](=O)[O-])c2cnccc12)C(=O)O.
What is the InChIKey of 2-[(8-nitroisoquinolin-5-yl)amino]butanoic acid?
The InChIKey is NXHOGQJXNDSBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-2-10(13(17)18)15-11-3-4-12(16(19)20)9-7-14-6-5-8(9)11/h3-7,10,15H,2H2,1H3,(H,17,18).
What are the key properties of 2-[(8-nitroisoquinolin-5-yl)amino]butanoic acid?
2-[(8-nitroisoquinolin-5-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 2-[(8-nitroisoquinolin-5-yl)amino]butanoic acid is sourced from PubChem (CID 43470187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).