N-(1,1-dioxothiolan-3-yl)-8-nitroisoquinolin-5-amine

C13H13N3O4S — CID 43386259

IUPACN-(1,1-dioxothiolan-3-yl)-8-nitroisoquinolin-5-amine
SMILESO=[N+]([O-])c1ccc(NC2CCS(=O)(=O)C2)c2ccncc12
InChIInChI=1S/C13H13N3O4S/c17-16(18)13-2-1-12(10-3-5-14-7-11(10)13)15-9-4-6-21(19,20)8-9/h1-3,5,7,9,15H,4,6,8H2
InChIKeyVACMLBFIFREKAF-UHFFFAOYSA-N
MW307.33 g/mol
LogP1.74
Rot. Bonds3

About N-(1,1-dioxothiolan-3-yl)-8-nitroisoquinolin-5-amine

N-(1,1-dioxothiolan-3-yl)-8-nitroisoquinolin-5-amine (PubChem CID 43386259) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-8-nitroisoquinolin-5-amine.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-8-nitroisoquinolin-5-amine
PubChem CID43386259
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC NameN-(1,1-dioxothiolan-3-yl)-8-nitroisoquinolin-5-amine
SMILESO=[N+]([O-])c1ccc(NC2CCS(=O)(=O)C2)c2ccncc12
InChIInChI=1S/C13H13N3O4S/c17-16(18)13-2-1-12(10-3-5-14-7-11(10)13)15-9-4-6-21(19,20)8-9/h1-3,5,7,9,15H,4,6,8H2
InChIKeyVACMLBFIFREKAF-UHFFFAOYSA-N
XLogP1.74
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 51.74
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

N-cyclopent-3-en-1-yl-8-nitroisoquinolin-5-amine
CID 115695558
trans-(1S,2S)-2-[(8-nitroisoquinolin-5-yl)amino]cyclohexan-1-ol
CID 133495382
2-N-(8-nitroisoquinolin-5-yl)cyclohexane-1,2-diamine
CID 61038249
5-[(5-nitroisoquinolin-8-yl)amino]piperidin-2-one
CID 103141706
3-[(1,1-dioxothiolan-3-yl)amino]-4-nitrobenzoic acid
CID 82784084
N-(1-methylcyclobutyl)-8-nitroisoquinolin-5-amine
CID 115765390
N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-8-nitroisoquinolin-5-amine
CID 133364718
2-[4-[(8-nitroisoquinolin-5-yl)amino]piperidin-1-yl]-N-phenylacetamide
CID 31256612
N-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]-8-nitroisoquinolin-5-amine
CID 133343785
(3R)-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,1-dioxothiolan-3-amine
CID 41213852
N-[cyclopropyl(phenyl)methyl]-8-nitroisoquinolin-5-amine
CID 18133146
N-(3-methylbutan-2-yl)-8-nitroisoquinolin-5-amine
CID 43386249

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-8-nitroisoquinolin-5-amine?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-8-nitroisoquinolin-5-amine (CID 43386259) is N-(1,1-dioxothiolan-3-yl)-8-nitroisoquinolin-5-amine.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-8-nitroisoquinolin-5-amine?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-8-nitroisoquinolin-5-amine is O=[N+]([O-])c1ccc(NC2CCS(=O)(=O)C2)c2ccncc12.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-8-nitroisoquinolin-5-amine?
The InChIKey is VACMLBFIFREKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c17-16(18)13-2-1-12(10-3-5-14-7-11(10)13)15-9-4-6-21(19,20)8-9/h1-3,5,7,9,15H,4,6,8H2.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-8-nitroisoquinolin-5-amine?
N-(1,1-dioxothiolan-3-yl)-8-nitroisoquinolin-5-amine has a molecular weight of 307.33 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-8-nitroisoquinolin-5-amine is sourced from PubChem (CID 43386259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).