3-(8-nitroisoquinolin-5-yl)sulfanylpropanoic acid

C12H10N2O4S — CID 43386295

IUPAC3-(8-nitroisoquinolin-5-yl)sulfanylpropanoic acid
SMILESO=C(O)CCSc1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C12H10N2O4S/c15-12(16)4-6-19-11-2-1-10(14(17)18)9-7-13-5-3-8(9)11/h1-3,5,7H,4,6H2,(H,15,16)
InChIKeyNWENALHCVIVDDY-UHFFFAOYSA-N
MW278.29 g/mol
LogP2.71
Rot. Bonds5

About 3-(8-nitroisoquinolin-5-yl)sulfanylpropanoic acid

3-(8-nitroisoquinolin-5-yl)sulfanylpropanoic acid (PubChem CID 43386295) has the molecular formula C12H10N2O4S and a molecular weight of 278.29 g/mol. Its IUPAC name is 3-(8-nitroisoquinolin-5-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(8-nitroisoquinolin-5-yl)sulfanylpropanoic acid
PubChem CID43386295
Molecular FormulaC12H10N2O4S
Molecular Weight278.29 g/mol
Exact Mass278.04
IUPAC Name3-(8-nitroisoquinolin-5-yl)sulfanylpropanoic acid
SMILESO=C(O)CCSc1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C12H10N2O4S/c15-12(16)4-6-19-11-2-1-10(14(17)18)9-7-13-5-3-8(9)11/h1-3,5,7H,4,6H2,(H,15,16)
InChIKeyNWENALHCVIVDDY-UHFFFAOYSA-N
XLogP2.71
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 52.71
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

2-methyl-3-(8-nitroisoquinolin-5-yl)sulfanylpropanoic acid
CID 64914144
3-(5-nitroisoquinolin-8-yl)sulfanylpropan-1-ol
CID 103141974
8-nitro-5-phenylsulfanylisoquinoline
CID 55346671
propan-2-yl 2-(8-nitroisoquinolin-5-yl)sulfanylacetate
CID 133353880
3-[methyl-(8-nitroisoquinolin-5-yl)amino]propanoic acid
CID 60987204
3-[(5-nitroisoquinolin-8-yl)amino]propanoic acid
CID 103140204
N-[4-(8-nitroisoquinolin-5-yl)sulfanylphenyl]acetamide
CID 51160095
2-ethylsulfanyl-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,3,4-thiadiazole
CID 51194232
[4-methyl-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,2,4-triazol-3-yl]methanol
CID 133385438
5-(1-benzylimidazol-2-yl)sulfanyl-8-nitroisoquinoline
CID 18194866
2-[2-hydroxyethyl-(8-nitroisoquinolin-5-yl)amino]ethanol
CID 61233836
2-[(8-nitroisoquinolin-5-yl)amino]butanoic acid
CID 43470187

Frequently Asked Questions

What is the IUPAC name of 3-(8-nitroisoquinolin-5-yl)sulfanylpropanoic acid?
The IUPAC name of 3-(8-nitroisoquinolin-5-yl)sulfanylpropanoic acid (CID 43386295) is 3-(8-nitroisoquinolin-5-yl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(8-nitroisoquinolin-5-yl)sulfanylpropanoic acid?
The canonical SMILES for 3-(8-nitroisoquinolin-5-yl)sulfanylpropanoic acid is O=C(O)CCSc1ccc([N+](=O)[O-])c2cnccc12.
What is the InChIKey of 3-(8-nitroisoquinolin-5-yl)sulfanylpropanoic acid?
The InChIKey is NWENALHCVIVDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4S/c15-12(16)4-6-19-11-2-1-10(14(17)18)9-7-13-5-3-8(9)11/h1-3,5,7H,4,6H2,(H,15,16).
What are the key properties of 3-(8-nitroisoquinolin-5-yl)sulfanylpropanoic acid?
3-(8-nitroisoquinolin-5-yl)sulfanylpropanoic acid has a molecular weight of 278.29 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-nitroisoquinolin-5-yl)sulfanylpropanoic acid is sourced from PubChem (CID 43386295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).