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

C13H13N3O4 — CID 103141394

IUPACmethyl 3-[(5-nitroisoquinolin-8-yl)amino]propanoate
SMILESCOC(=O)CCNc1ccc([N+](=O)[O-])c2ccncc12
InChIInChI=1S/C13H13N3O4/c1-20-13(17)5-7-15-11-2-3-12(16(18)19)9-4-6-14-8-10(9)11/h2-4,6,8,15H,5,7H2,1H3
InChIKeyIUCMXCMLJOORTP-UHFFFAOYSA-N
MW275.26 g/mol
LogP2.12
Rot. Bonds5

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

methyl 3-[(5-nitroisoquinolin-8-yl)amino]propanoate (PubChem CID 103141394) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is methyl 3-[(5-nitroisoquinolin-8-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(5-nitroisoquinolin-8-yl)amino]propanoate
PubChem CID103141394
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Namemethyl 3-[(5-nitroisoquinolin-8-yl)amino]propanoate
SMILESCOC(=O)CCNc1ccc([N+](=O)[O-])c2ccncc12
InChIInChI=1S/C13H13N3O4/c1-20-13(17)5-7-15-11-2-3-12(16(18)19)9-4-6-14-8-10(9)11/h2-4,6,8,15H,5,7H2,1H3
InChIKeyIUCMXCMLJOORTP-UHFFFAOYSA-N
XLogP2.12
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
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]propanoic acid
CID 103140204
N-ethyl-3-[(5-nitroisoquinolin-8-yl)amino]propanamide
CID 103141877
2-[2-[(5-nitroisoquinolin-8-yl)amino]ethoxy]acetic acid
CID 103140462
N-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]acetamide
CID 43397796
N-(3-methylsulfanylpropyl)-5-nitroisoquinolin-8-amine
CID 103141733
5-[(5-nitroisoquinolin-8-yl)amino]pentan-1-ol
CID 107318190
6-[(5-nitroisoquinolin-8-yl)amino]hexan-1-ol
CID 107848805
N-[2-[(5-nitroisoquinolin-8-yl)amino]ethyl]methanesulfonamide
CID 103141336
methyl 3-[methyl-(5-nitroisoquinolin-8-yl)amino]propanoate
CID 103142787
N-(3-methylsulfinylpropyl)-5-nitroisoquinolin-8-amine
CID 103141914
N-methyl-2-[(5-nitroisoquinolin-8-yl)amino]ethanesulfonamide
CID 106337901
methyl 2-[(5-nitroisoquinolin-8-yl)amino]propanoate
CID 103141316

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-nitroisoquinolin-8-yl)amino]propanoate?
The IUPAC name of methyl 3-[(5-nitroisoquinolin-8-yl)amino]propanoate (CID 103141394) is methyl 3-[(5-nitroisoquinolin-8-yl)amino]propanoate.
What is the SMILES notation for methyl 3-[(5-nitroisoquinolin-8-yl)amino]propanoate?
The canonical SMILES for methyl 3-[(5-nitroisoquinolin-8-yl)amino]propanoate is COC(=O)CCNc1ccc([N+](=O)[O-])c2ccncc12.
What is the InChIKey of methyl 3-[(5-nitroisoquinolin-8-yl)amino]propanoate?
The InChIKey is IUCMXCMLJOORTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-20-13(17)5-7-15-11-2-3-12(16(18)19)9-4-6-14-8-10(9)11/h2-4,6,8,15H,5,7H2,1H3.
What are the key properties of methyl 3-[(5-nitroisoquinolin-8-yl)amino]propanoate?
methyl 3-[(5-nitroisoquinolin-8-yl)amino]propanoate has a molecular weight of 275.26 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-nitroisoquinolin-8-yl)amino]propanoate is sourced from PubChem (CID 103141394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).