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

C13H13N3O4 — CID 62676610

IUPAC2-methyl-3-[(8-nitroisoquinolin-5-yl)amino]propanoic acid
SMILESCC(CNc1ccc([N+](=O)[O-])c2cnccc12)C(=O)O
InChIInChI=1S/C13H13N3O4/c1-8(13(17)18)6-15-11-2-3-12(16(19)20)10-7-14-5-4-9(10)11/h2-5,7-8,15H,6H2,1H3,(H,17,18)
InChIKeyURIBODOFVSOGNT-UHFFFAOYSA-N
MW275.26 g/mol
LogP2.28
Rot. Bonds5

About 2-methyl-3-[(8-nitroisoquinolin-5-yl)amino]propanoic acid

2-methyl-3-[(8-nitroisoquinolin-5-yl)amino]propanoic acid (PubChem CID 62676610) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 2-methyl-3-[(8-nitroisoquinolin-5-yl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(8-nitroisoquinolin-5-yl)amino]propanoic acid
PubChem CID62676610
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name2-methyl-3-[(8-nitroisoquinolin-5-yl)amino]propanoic acid
SMILESCC(CNc1ccc([N+](=O)[O-])c2cnccc12)C(=O)O
InChIInChI=1S/C13H13N3O4/c1-8(13(17)18)6-15-11-2-3-12(16(19)20)10-7-14-5-4-9(10)11/h2-5,7-8,15H,6H2,1H3,(H,17,18)
InChIKeyURIBODOFVSOGNT-UHFFFAOYSA-N
XLogP2.28
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 ≤ 52.28
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

3-amino-4-[(8-nitroisoquinolin-5-yl)amino]butan-2-ol
CID 64541070
N-(2-ethylbutyl)-8-nitroisoquinolin-5-amine
CID 115613221
N-(2,2-difluoroethyl)-8-nitroisoquinolin-5-amine
CID 79099061
2-[(8-nitroisoquinolin-5-yl)amino]butanoic acid
CID 43470187
1-N-(8-nitroisoquinolin-5-yl)butane-1,2-diamine
CID 55228583
N-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]acetamide
CID 43397796
N-methyl-2-[(8-nitroisoquinolin-5-yl)amino]acetamide
CID 43386255
N-(3-methylbutan-2-yl)-8-nitroisoquinolin-5-amine
CID 43386249
2-methyl-3-(8-nitroisoquinolin-5-yl)sulfanylpropanoic acid
CID 64914144
N-tert-butyl-2-[(8-nitroisoquinolin-5-yl)amino]acetamide
CID 51210539
N-(4-methylpentyl)-8-nitroisoquinolin-5-amine
CID 60746317
(1S)-1-[4-[[(8-nitroisoquinolin-5-yl)amino]methyl]phenyl]ethanol
CID 94497975

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(8-nitroisoquinolin-5-yl)amino]propanoic acid?
The IUPAC name of 2-methyl-3-[(8-nitroisoquinolin-5-yl)amino]propanoic acid (CID 62676610) is 2-methyl-3-[(8-nitroisoquinolin-5-yl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[(8-nitroisoquinolin-5-yl)amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[(8-nitroisoquinolin-5-yl)amino]propanoic acid is CC(CNc1ccc([N+](=O)[O-])c2cnccc12)C(=O)O.
What is the InChIKey of 2-methyl-3-[(8-nitroisoquinolin-5-yl)amino]propanoic acid?
The InChIKey is URIBODOFVSOGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-8(13(17)18)6-15-11-2-3-12(16(19)20)10-7-14-5-4-9(10)11/h2-5,7-8,15H,6H2,1H3,(H,17,18).
What are the key properties of 2-methyl-3-[(8-nitroisoquinolin-5-yl)amino]propanoic acid?
2-methyl-3-[(8-nitroisoquinolin-5-yl)amino]propanoic acid has a molecular weight of 275.26 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(8-nitroisoquinolin-5-yl)amino]propanoic acid is sourced from PubChem (CID 62676610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).