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

C13H13N3O4 — CID 60987204

IUPAC3-[methyl-(8-nitroisoquinolin-5-yl)amino]propanoic acid
SMILESCN(CCC(=O)O)c1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C13H13N3O4/c1-15(7-5-13(17)18)11-2-3-12(16(19)20)10-8-14-6-4-9(10)11/h2-4,6,8H,5,7H2,1H3,(H,17,18)
InChIKeyIUIDDYAEGVDWQY-UHFFFAOYSA-N
MW275.26 g/mol
LogP2.05
Rot. Bonds5

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

3-[methyl-(8-nitroisoquinolin-5-yl)amino]propanoic acid (PubChem CID 60987204) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 3-[methyl-(8-nitroisoquinolin-5-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-(8-nitroisoquinolin-5-yl)amino]propanoic acid
PubChem CID60987204
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name3-[methyl-(8-nitroisoquinolin-5-yl)amino]propanoic acid
SMILESCN(CCC(=O)O)c1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C13H13N3O4/c1-15(7-5-13(17)18)11-2-3-12(16(19)20)10-8-14-6-4-9(10)11/h2-4,6,8H,5,7H2,1H3,(H,17,18)
InChIKeyIUIDDYAEGVDWQY-UHFFFAOYSA-N
XLogP2.05
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.05
H-Bond Donors ≤ 51
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-[methyl-(5-nitroisoquinolin-8-yl)amino]propanoate
CID 103142787
N-(2-ethoxyethyl)-N-methyl-8-nitroisoquinolin-5-amine
CID 133446090
N,N-diethyl-2-[methyl-(8-nitroisoquinolin-5-yl)amino]acetamide
CID 18084821
2-[2-hydroxyethyl-(8-nitroisoquinolin-5-yl)amino]ethanol
CID 61233836
3-(8-nitroisoquinolin-5-yl)sulfanylpropanoic acid
CID 43386295
N-[(4-bromophenyl)methyl]-N-methyl-8-nitroisoquinolin-5-amine
CID 31055462
N-methyl-N-[3-(2-methylimidazol-1-yl)propyl]-8-nitroisoquinolin-5-amine
CID 133398230
2-methyl-1-[methyl-(5-nitroisoquinolin-8-yl)amino]propan-2-ol
CID 103142590
3-[(5-nitroisoquinolin-8-yl)amino]propanoic acid
CID 103140204
2-methyl-3-[methyl-(5-nitroisoquinolin-8-yl)amino]propanenitrile
CID 103140594
N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-8-nitroisoquinolin-5-amine
CID 133288140
N-methyl-8-nitro-N-(pyrrolidin-2-ylmethyl)isoquinolin-5-amine
CID 106618745

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-(8-nitroisoquinolin-5-yl)amino]propanoic acid?
The IUPAC name of 3-[methyl-(8-nitroisoquinolin-5-yl)amino]propanoic acid (CID 60987204) is 3-[methyl-(8-nitroisoquinolin-5-yl)amino]propanoic acid.
What is the SMILES notation for 3-[methyl-(8-nitroisoquinolin-5-yl)amino]propanoic acid?
The canonical SMILES for 3-[methyl-(8-nitroisoquinolin-5-yl)amino]propanoic acid is CN(CCC(=O)O)c1ccc([N+](=O)[O-])c2cnccc12.
What is the InChIKey of 3-[methyl-(8-nitroisoquinolin-5-yl)amino]propanoic acid?
The InChIKey is IUIDDYAEGVDWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-15(7-5-13(17)18)11-2-3-12(16(19)20)10-8-14-6-4-9(10)11/h2-4,6,8H,5,7H2,1H3,(H,17,18).
What are the key properties of 3-[methyl-(8-nitroisoquinolin-5-yl)amino]propanoic acid?
3-[methyl-(8-nitroisoquinolin-5-yl)amino]propanoic acid has a molecular weight of 275.26 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-(8-nitroisoquinolin-5-yl)amino]propanoic acid is sourced from PubChem (CID 60987204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).