3-(8-nitroisoquinolin-5-yl)oxyaniline

C15H11N3O3 — CID 61027707

IUPAC3-(8-nitroisoquinolin-5-yl)oxyaniline
SMILESNc1cccc(Oc2ccc([N+](=O)[O-])c3cnccc23)c1
InChIInChI=1S/C15H11N3O3/c16-10-2-1-3-11(8-10)21-15-5-4-14(18(19)20)13-9-17-7-6-12(13)15/h1-9H,16H2
InChIKeyVADBEACNBDUGTB-UHFFFAOYSA-N
MW281.27 g/mol
LogP3.52
Rot. Bonds3

About 3-(8-nitroisoquinolin-5-yl)oxyaniline

3-(8-nitroisoquinolin-5-yl)oxyaniline (PubChem CID 61027707) has the molecular formula C15H11N3O3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 3-(8-nitroisoquinolin-5-yl)oxyaniline.

Molecular Properties

Compound Name3-(8-nitroisoquinolin-5-yl)oxyaniline
PubChem CID61027707
Molecular FormulaC15H11N3O3
Molecular Weight281.27 g/mol
Exact Mass281.08
IUPAC Name3-(8-nitroisoquinolin-5-yl)oxyaniline
SMILESNc1cccc(Oc2ccc([N+](=O)[O-])c3cnccc23)c1
InChIInChI=1S/C15H11N3O3/c16-10-2-1-3-11(8-10)21-15-5-4-14(18(19)20)13-9-17-7-6-12(13)15/h1-9H,16H2
InChIKeyVADBEACNBDUGTB-UHFFFAOYSA-N
XLogP3.52
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

5-naphthalen-2-yloxy-8-nitroisoquinoline
CID 32678041
8-nitro-5-(3-propan-2-ylphenoxy)isoquinoline
CID 18226312
8-nitro-5-[3-(trifluoromethyl)phenoxy]isoquinoline
CID 4795340
5-(3,4-dimethylphenoxy)-8-nitroisoquinoline
CID 55356992
5-[(6-chloro-3-pyridinyl)oxy]-8-nitroisoquinoline
CID 133384113
3-(2-nitrophenoxy)aniline
CID 12638058
4-nitro-3-(8-nitroisoquinolin-5-yl)oxybenzaldehyde
CID 133279580
3-(4-methyl-2-nitrophenoxy)aniline
CID 54908905
3-(5-chloro-2-nitrophenoxy)aniline
CID 113316446
4-(4-nitronaphthalen-1-yl)oxypyridin-2-amine
CID 58532562
3-(4-methoxy-2-nitrophenoxy)aniline
CID 54908684
3-[4-(3-aminophenoxy)naphthalen-1-yl]oxyaniline
CID 66887751

Frequently Asked Questions

What is the IUPAC name of 3-(8-nitroisoquinolin-5-yl)oxyaniline?
The IUPAC name of 3-(8-nitroisoquinolin-5-yl)oxyaniline (CID 61027707) is 3-(8-nitroisoquinolin-5-yl)oxyaniline.
What is the SMILES notation for 3-(8-nitroisoquinolin-5-yl)oxyaniline?
The canonical SMILES for 3-(8-nitroisoquinolin-5-yl)oxyaniline is Nc1cccc(Oc2ccc([N+](=O)[O-])c3cnccc23)c1.
What is the InChIKey of 3-(8-nitroisoquinolin-5-yl)oxyaniline?
The InChIKey is VADBEACNBDUGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3/c16-10-2-1-3-11(8-10)21-15-5-4-14(18(19)20)13-9-17-7-6-12(13)15/h1-9H,16H2.
What are the key properties of 3-(8-nitroisoquinolin-5-yl)oxyaniline?
3-(8-nitroisoquinolin-5-yl)oxyaniline has a molecular weight of 281.27 g/mol, XLogP of 3.52, 3 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)oxyaniline is sourced from PubChem (CID 61027707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).