3-(5-nitroisoquinolin-4-yl)propane-1,2-diol

C12H12N2O4 — CID 58780824

IUPAC3-(5-nitroisoquinolin-4-yl)propane-1,2-diol
SMILESO=[N+]([O-])c1cccc2cncc(CC(O)CO)c12
InChIInChI=1S/C12H12N2O4/c15-7-10(16)4-9-6-13-5-8-2-1-3-11(12(8)9)14(17)18/h1-3,5-6,10,15-16H,4,7H2
InChIKeyYOAGTEZMBCISPN-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.04
Rot. Bonds4

About 3-(5-nitroisoquinolin-4-yl)propane-1,2-diol

3-(5-nitroisoquinolin-4-yl)propane-1,2-diol (PubChem CID 58780824) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 3-(5-nitroisoquinolin-4-yl)propane-1,2-diol.

Molecular Properties

Compound Name3-(5-nitroisoquinolin-4-yl)propane-1,2-diol
PubChem CID58780824
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name3-(5-nitroisoquinolin-4-yl)propane-1,2-diol
SMILESO=[N+]([O-])c1cccc2cncc(CC(O)CO)c12
InChIInChI=1S/C12H12N2O4/c15-7-10(16)4-9-6-13-5-8-2-1-3-11(12(8)9)14(17)18/h1-3,5-6,10,15-16H,4,7H2
InChIKeyYOAGTEZMBCISPN-UHFFFAOYSA-N
XLogP1.04
TPSA96.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.04
H-Bond Donors ≤ 52
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-(5-nitroisoquinolin-4-yl)acetaldehyde
CID 58780825
4-nitrophenanthrene
CID 139058403
(8-nitronaphthalen-1-yl)methyl formate
CID 89338889
hydrazine;3-[4-(2-hydroxyethyl)-2-nitrophenyl]propane-1,2-diol
CID 19851147
1-(7-nitro-2H-indazol-3-yl)propane-1,2,3-triol
CID 170818682
3-[(2-fluoro-3-nitrophenyl)methylamino]propane-1,2-diol
CID 107349266
1-(2-nitrophenyl)propane-1,2,3-triol
CID 68901921
3-(3-amino-4-nitrophenyl)propane-1,2-diol
CID 54221190
(2R)-3-(2-methyl-3-nitrophenoxy)propane-1,2-diol
CID 13192797
ethane;8-nitronaphthalen-1-amine
CID 143448264
1-bromo-2-methyl-8-nitronaphthalene
CID 15189474
10-nitrobenzo[c][1,8]naphthyridine
CID 141035280

Frequently Asked Questions

What is the IUPAC name of 3-(5-nitroisoquinolin-4-yl)propane-1,2-diol?
The IUPAC name of 3-(5-nitroisoquinolin-4-yl)propane-1,2-diol (CID 58780824) is 3-(5-nitroisoquinolin-4-yl)propane-1,2-diol.
What is the SMILES notation for 3-(5-nitroisoquinolin-4-yl)propane-1,2-diol?
The canonical SMILES for 3-(5-nitroisoquinolin-4-yl)propane-1,2-diol is O=[N+]([O-])c1cccc2cncc(CC(O)CO)c12.
What is the InChIKey of 3-(5-nitroisoquinolin-4-yl)propane-1,2-diol?
The InChIKey is YOAGTEZMBCISPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c15-7-10(16)4-9-6-13-5-8-2-1-3-11(12(8)9)14(17)18/h1-3,5-6,10,15-16H,4,7H2.
What are the key properties of 3-(5-nitroisoquinolin-4-yl)propane-1,2-diol?
3-(5-nitroisoquinolin-4-yl)propane-1,2-diol has a molecular weight of 248.24 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-nitroisoquinolin-4-yl)propane-1,2-diol is sourced from PubChem (CID 58780824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).