methyl 2-[(5-nitroisoquinolin-8-yl)amino]propanoate

C13H13N3O4 — CID 103141316

IUPACmethyl 2-[(5-nitroisoquinolin-8-yl)amino]propanoate
SMILESCOC(=O)C(C)Nc1ccc([N+](=O)[O-])c2ccncc12
InChIInChI=1S/C13H13N3O4/c1-8(13(17)20-2)15-11-3-4-12(16(18)19)9-5-6-14-7-10(9)11/h3-8,15H,1-2H3
InChIKeyXNWRGALOEBOCRZ-UHFFFAOYSA-N
MW275.26 g/mol
LogP2.12
Rot. Bonds4

About methyl 2-[(5-nitroisoquinolin-8-yl)amino]propanoate

methyl 2-[(5-nitroisoquinolin-8-yl)amino]propanoate (PubChem CID 103141316) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is methyl 2-[(5-nitroisoquinolin-8-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(5-nitroisoquinolin-8-yl)amino]propanoate
PubChem CID103141316
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Namemethyl 2-[(5-nitroisoquinolin-8-yl)amino]propanoate
SMILESCOC(=O)C(C)Nc1ccc([N+](=O)[O-])c2ccncc12
InChIInChI=1S/C13H13N3O4/c1-8(13(17)20-2)15-11-3-4-12(16(18)19)9-5-6-14-7-10(9)11/h3-8,15H,1-2H3
InChIKeyXNWRGALOEBOCRZ-UHFFFAOYSA-N
XLogP2.12
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(5-nitroisoquinolin-8-yl)amino]butanoic acid
CID 103140216
N-(3-methylpentan-2-yl)-5-nitroisoquinolin-8-amine
CID 103141503
N-(1-methoxy-3-methylbutan-2-yl)-5-nitroisoquinolin-8-amine
CID 103141780
N-(1-ethoxypropan-2-yl)-5-nitroisoquinolin-8-amine
CID 103141584
N-(3-methylbutan-2-yl)-8-nitroisoquinolin-5-amine
CID 43386249
tert-butyl (2R)-3-methyl-2-[(8-nitroisoquinolin-5-yl)amino]butanoate
CID 133452991
N-(1-methylsulfinylpropan-2-yl)-5-nitroisoquinolin-8-amine
CID 103141912
methyl 3-[(5-nitroisoquinolin-8-yl)amino]propanoate
CID 103141394
2-N-(5-nitroisoquinolin-8-yl)pentane-1,2-diamine
CID 103142168
N-butan-2-yl-8-nitroisoquinolin-5-amine
CID 43386182
2-[(8-nitroisoquinolin-5-yl)amino]butanoic acid
CID 43470187
2-[(5-nitroisoquinolin-8-yl)amino]pent-4-enoic acid
CID 103140526

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-nitroisoquinolin-8-yl)amino]propanoate?
The IUPAC name of methyl 2-[(5-nitroisoquinolin-8-yl)amino]propanoate (CID 103141316) is methyl 2-[(5-nitroisoquinolin-8-yl)amino]propanoate.
What is the SMILES notation for methyl 2-[(5-nitroisoquinolin-8-yl)amino]propanoate?
The canonical SMILES for methyl 2-[(5-nitroisoquinolin-8-yl)amino]propanoate is COC(=O)C(C)Nc1ccc([N+](=O)[O-])c2ccncc12.
What is the InChIKey of methyl 2-[(5-nitroisoquinolin-8-yl)amino]propanoate?
The InChIKey is XNWRGALOEBOCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-8(13(17)20-2)15-11-3-4-12(16(18)19)9-5-6-14-7-10(9)11/h3-8,15H,1-2H3.
What are the key properties of methyl 2-[(5-nitroisoquinolin-8-yl)amino]propanoate?
methyl 2-[(5-nitroisoquinolin-8-yl)amino]propanoate has a molecular weight of 275.26 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-nitroisoquinolin-8-yl)amino]propanoate is sourced from PubChem (CID 103141316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).