N-(1-methylsulfinylpropan-2-yl)-5-nitroisoquinolin-8-amine

C13H15N3O3S — CID 103141912

IUPACN-(1-methylsulfinylpropan-2-yl)-5-nitroisoquinolin-8-amine
SMILESCC(CS(C)=O)Nc1ccc([N+](=O)[O-])c2ccncc12
InChIInChI=1S/C13H15N3O3S/c1-9(8-20(2)19)15-12-3-4-13(16(17)18)10-5-6-14-7-11(10)12/h3-7,9,15H,8H2,1-2H3
InChIKeyZUHDILQIOCYKKG-UHFFFAOYSA-N
MW293.35 g/mol
LogP2.32
Rot. Bonds5

About N-(1-methylsulfinylpropan-2-yl)-5-nitroisoquinolin-8-amine

N-(1-methylsulfinylpropan-2-yl)-5-nitroisoquinolin-8-amine (PubChem CID 103141912) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is N-(1-methylsulfinylpropan-2-yl)-5-nitroisoquinolin-8-amine.

Molecular Properties

Compound NameN-(1-methylsulfinylpropan-2-yl)-5-nitroisoquinolin-8-amine
PubChem CID103141912
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC NameN-(1-methylsulfinylpropan-2-yl)-5-nitroisoquinolin-8-amine
SMILESCC(CS(C)=O)Nc1ccc([N+](=O)[O-])c2ccncc12
InChIInChI=1S/C13H15N3O3S/c1-9(8-20(2)19)15-12-3-4-13(16(17)18)10-5-6-14-7-11(10)12/h3-7,9,15H,8H2,1-2H3
InChIKeyZUHDILQIOCYKKG-UHFFFAOYSA-N
XLogP2.32
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 52.32
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

3-[(5-nitroisoquinolin-8-yl)amino]butanoic acid
CID 103140216
N-butan-2-yl-8-nitroisoquinolin-5-amine
CID 43386182
N-(1-ethoxypropan-2-yl)-5-nitroisoquinolin-8-amine
CID 103141584
N-(3-methylpentan-2-yl)-5-nitroisoquinolin-8-amine
CID 103141503
N-(3-methylsulfinylpropyl)-5-nitroisoquinolin-8-amine
CID 103141914
N-(1-methoxy-3-methylbutan-2-yl)-5-nitroisoquinolin-8-amine
CID 103141780
methyl 2-[(5-nitroisoquinolin-8-yl)amino]propanoate
CID 103141316
N-(3-methylbutan-2-yl)-8-nitroisoquinolin-5-amine
CID 43386249
8-nitro-N-(1-phenylethyl)isoquinolin-5-amine
CID 78782964
2-N-(5-nitroisoquinolin-8-yl)pentane-1,2-diamine
CID 103142168
N-(2-cyclopropylpropyl)-5-nitroisoquinolin-8-amine
CID 103141896
8-nitro-N-(1-thiophen-2-ylethyl)isoquinolin-5-amine
CID 43397782

Frequently Asked Questions

What is the IUPAC name of N-(1-methylsulfinylpropan-2-yl)-5-nitroisoquinolin-8-amine?
The IUPAC name of N-(1-methylsulfinylpropan-2-yl)-5-nitroisoquinolin-8-amine (CID 103141912) is N-(1-methylsulfinylpropan-2-yl)-5-nitroisoquinolin-8-amine.
What is the SMILES notation for N-(1-methylsulfinylpropan-2-yl)-5-nitroisoquinolin-8-amine?
The canonical SMILES for N-(1-methylsulfinylpropan-2-yl)-5-nitroisoquinolin-8-amine is CC(CS(C)=O)Nc1ccc([N+](=O)[O-])c2ccncc12.
What is the InChIKey of N-(1-methylsulfinylpropan-2-yl)-5-nitroisoquinolin-8-amine?
The InChIKey is ZUHDILQIOCYKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-9(8-20(2)19)15-12-3-4-13(16(17)18)10-5-6-14-7-11(10)12/h3-7,9,15H,8H2,1-2H3.
What are the key properties of N-(1-methylsulfinylpropan-2-yl)-5-nitroisoquinolin-8-amine?
N-(1-methylsulfinylpropan-2-yl)-5-nitroisoquinolin-8-amine has a molecular weight of 293.35 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylsulfinylpropan-2-yl)-5-nitroisoquinolin-8-amine is sourced from PubChem (CID 103141912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).