3-(5-nitroisoquinolin-8-yl)sulfanylpropan-1-ol

C12H12N2O3S — CID 103141974

IUPAC3-(5-nitroisoquinolin-8-yl)sulfanylpropan-1-ol
SMILESO=[N+]([O-])c1ccc(SCCCO)c2cnccc12
InChIInChI=1S/C12H12N2O3S/c15-6-1-7-18-12-3-2-11(14(16)17)9-4-5-13-8-10(9)12/h2-5,8,15H,1,6-7H2
InChIKeyAVFNOMGQJUZBNN-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.62
Rot. Bonds5

About 3-(5-nitroisoquinolin-8-yl)sulfanylpropan-1-ol

3-(5-nitroisoquinolin-8-yl)sulfanylpropan-1-ol (PubChem CID 103141974) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 3-(5-nitroisoquinolin-8-yl)sulfanylpropan-1-ol.

Molecular Properties

Compound Name3-(5-nitroisoquinolin-8-yl)sulfanylpropan-1-ol
PubChem CID103141974
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name3-(5-nitroisoquinolin-8-yl)sulfanylpropan-1-ol
SMILESO=[N+]([O-])c1ccc(SCCCO)c2cnccc12
InChIInChI=1S/C12H12N2O3S/c15-6-1-7-18-12-3-2-11(14(16)17)9-4-5-13-8-10(9)12/h2-5,8,15H,1,6-7H2
InChIKeyAVFNOMGQJUZBNN-UHFFFAOYSA-N
XLogP2.62
TPSA76.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(8-nitroisoquinolin-5-yl)sulfanylpropanoic acid
CID 43386295
5-[(5-nitroisoquinolin-8-yl)amino]pentan-1-ol
CID 107318190
6-[(5-nitroisoquinolin-8-yl)amino]hexan-1-ol
CID 107848805
propan-2-yl 2-(8-nitroisoquinolin-5-yl)sulfanylacetate
CID 133353880
2-methyl-3-(8-nitroisoquinolin-5-yl)sulfanylpropanoic acid
CID 64914144
2-[2-hydroxyethyl-(8-nitroisoquinolin-5-yl)amino]ethanol
CID 61233836
8-nitro-5-phenylsulfanylisoquinoline
CID 55346671
2-[(5-nitroisoquinolin-8-yl)-propylamino]ethanol
CID 103142518
1-(5-nitroisoquinolin-8-yl)ethanol
CID 167328366
8-chloro-5-nitroisoquinoline
CID 53420876
2-(5-aminoisoquinolin-8-yl)sulfanylethanol
CID 103140967
[4-methyl-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,2,4-triazol-3-yl]methanol
CID 133385438

Frequently Asked Questions

What is the IUPAC name of 3-(5-nitroisoquinolin-8-yl)sulfanylpropan-1-ol?
The IUPAC name of 3-(5-nitroisoquinolin-8-yl)sulfanylpropan-1-ol (CID 103141974) is 3-(5-nitroisoquinolin-8-yl)sulfanylpropan-1-ol.
What is the SMILES notation for 3-(5-nitroisoquinolin-8-yl)sulfanylpropan-1-ol?
The canonical SMILES for 3-(5-nitroisoquinolin-8-yl)sulfanylpropan-1-ol is O=[N+]([O-])c1ccc(SCCCO)c2cnccc12.
What is the InChIKey of 3-(5-nitroisoquinolin-8-yl)sulfanylpropan-1-ol?
The InChIKey is AVFNOMGQJUZBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c15-6-1-7-18-12-3-2-11(14(16)17)9-4-5-13-8-10(9)12/h2-5,8,15H,1,6-7H2.
What are the key properties of 3-(5-nitroisoquinolin-8-yl)sulfanylpropan-1-ol?
3-(5-nitroisoquinolin-8-yl)sulfanylpropan-1-ol has a molecular weight of 264.31 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-nitroisoquinolin-8-yl)sulfanylpropan-1-ol is sourced from PubChem (CID 103141974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).