5-[(6-chloro-3-pyridinyl)oxy]-8-nitroisoquinoline

C14H8ClN3O3 — CID 133384113

IUPAC5-[(6-chloro-3-pyridinyl)oxy]-8-nitroisoquinoline
SMILESO=[N+]([O-])c1ccc(Oc2ccc(Cl)nc2)c2ccncc12
InChIInChI=1S/C14H8ClN3O3/c15-14-4-1-9(7-17-14)21-13-3-2-12(18(19)20)11-8-16-6-5-10(11)13/h1-8H
InChIKeyZGJMXUTWOBRCBN-UHFFFAOYSA-N
MW301.69 g/mol
LogP3.98
Rot. Bonds3

About 5-[(6-chloro-3-pyridinyl)oxy]-8-nitroisoquinoline

5-[(6-chloro-3-pyridinyl)oxy]-8-nitroisoquinoline (PubChem CID 133384113) has the molecular formula C14H8ClN3O3 and a molecular weight of 301.69 g/mol. Its IUPAC name is 5-[(6-chloro-3-pyridinyl)oxy]-8-nitroisoquinoline.

Molecular Properties

Compound Name5-[(6-chloro-3-pyridinyl)oxy]-8-nitroisoquinoline
PubChem CID133384113
Molecular FormulaC14H8ClN3O3
Molecular Weight301.69 g/mol
Exact Mass301.03
IUPAC Name5-[(6-chloro-3-pyridinyl)oxy]-8-nitroisoquinoline
SMILESO=[N+]([O-])c1ccc(Oc2ccc(Cl)nc2)c2ccncc12
InChIInChI=1S/C14H8ClN3O3/c15-14-4-1-9(7-17-14)21-13-3-2-12(18(19)20)11-8-16-6-5-10(11)13/h1-8H
InChIKeyZGJMXUTWOBRCBN-UHFFFAOYSA-N
XLogP3.98
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.69
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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
5-(3,4-dimethylphenoxy)-8-nitroisoquinoline
CID 55356992
3-(8-nitroisoquinolin-5-yl)oxyaniline
CID 61027707
8-nitro-5-(3-propan-2-ylphenoxy)isoquinoline
CID 18226312
2-chloro-5-(4-methylsulfonyl-2-nitrophenoxy)pyridine
CID 133384127
8-nitro-5-[3-(trifluoromethyl)phenoxy]isoquinoline
CID 4795340
1-[3-chloro-4-(8-nitroisoquinolin-5-yl)oxyphenyl]ethanone
CID 133490831
4-nitro-3-(8-nitroisoquinolin-5-yl)oxybenzaldehyde
CID 133279580
8-chloro-5-nitroisoquinoline
CID 53420876
3-(4-chlorophenoxy)-4-nitropyridine
CID 21106908
2-chloro-5-[4-(2-methyl-4-nitrophenoxy)phenoxy]pyridine
CID 155663614
2-(8-nitroisoquinolin-5-yl)oxypropan-1-amine
CID 82580497

Frequently Asked Questions

What is the IUPAC name of 5-[(6-chloro-3-pyridinyl)oxy]-8-nitroisoquinoline?
The IUPAC name of 5-[(6-chloro-3-pyridinyl)oxy]-8-nitroisoquinoline (CID 133384113) is 5-[(6-chloro-3-pyridinyl)oxy]-8-nitroisoquinoline.
What is the SMILES notation for 5-[(6-chloro-3-pyridinyl)oxy]-8-nitroisoquinoline?
The canonical SMILES for 5-[(6-chloro-3-pyridinyl)oxy]-8-nitroisoquinoline is O=[N+]([O-])c1ccc(Oc2ccc(Cl)nc2)c2ccncc12.
What is the InChIKey of 5-[(6-chloro-3-pyridinyl)oxy]-8-nitroisoquinoline?
The InChIKey is ZGJMXUTWOBRCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClN3O3/c15-14-4-1-9(7-17-14)21-13-3-2-12(18(19)20)11-8-16-6-5-10(11)13/h1-8H.
What are the key properties of 5-[(6-chloro-3-pyridinyl)oxy]-8-nitroisoquinoline?
5-[(6-chloro-3-pyridinyl)oxy]-8-nitroisoquinoline has a molecular weight of 301.69 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-chloro-3-pyridinyl)oxy]-8-nitroisoquinoline is sourced from PubChem (CID 133384113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).