8-(azetidin-3-yloxy)-5-nitroisoquinoline

C12H11N3O3 — CID 103142857

IUPAC8-(azetidin-3-yloxy)-5-nitroisoquinoline
SMILESO=[N+]([O-])c1ccc(OC2CNC2)c2cnccc12
InChIInChI=1S/C12H11N3O3/c16-15(17)11-1-2-12(18-8-5-14-6-8)10-7-13-4-3-9(10)11/h1-4,7-8,14H,5-6H2
InChIKeyVSKDYMQFLQCETD-UHFFFAOYSA-N
MW245.24 g/mol
LogP1.49
Rot. Bonds3

About 8-(azetidin-3-yloxy)-5-nitroisoquinoline

8-(azetidin-3-yloxy)-5-nitroisoquinoline (PubChem CID 103142857) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 8-(azetidin-3-yloxy)-5-nitroisoquinoline.

Molecular Properties

Compound Name8-(azetidin-3-yloxy)-5-nitroisoquinoline
PubChem CID103142857
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name8-(azetidin-3-yloxy)-5-nitroisoquinoline
SMILESO=[N+]([O-])c1ccc(OC2CNC2)c2cnccc12
InChIInChI=1S/C12H11N3O3/c16-15(17)11-1-2-12(18-8-5-14-6-8)10-7-13-4-3-9(10)11/h1-4,7-8,14H,5-6H2
InChIKeyVSKDYMQFLQCETD-UHFFFAOYSA-N
XLogP1.49
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 51.49
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-(5-nitroisoquinolin-8-yl)oxycyclopentan-1-amine
CID 103142904
3-(2,3-difluoro-6-nitrophenoxy)azetidine
CID 63105342
3-nitro-4-piperidin-4-yloxypyridine;hydrochloride
CID 68908820
8-chloro-5-nitroisoquinoline
CID 53420876
5-[(5-nitroisoquinolin-8-yl)amino]piperidin-2-one
CID 103141706
5-nitro-N-(pyrrolidin-3-ylmethyl)isoquinolin-8-amine
CID 103142263
N-(3-methylcyclopentyl)-5-nitroisoquinolin-8-amine
CID 103141963
1-(5-nitroisoquinolin-8-yl)ethanol
CID 167328366
3-nitro-4-(oxetan-3-yloxy)pyridine
CID 90409320
2-(8-nitroisoquinolin-5-yl)oxypropan-1-amine
CID 82580497
N-ethyl-5-nitro-N-pyrrolidin-3-ylisoquinolin-8-amine
CID 103142103
3-(4,5-difluoro-2-nitrophenoxy)azetidine
CID 139591719

Frequently Asked Questions

What is the IUPAC name of 8-(azetidin-3-yloxy)-5-nitroisoquinoline?
The IUPAC name of 8-(azetidin-3-yloxy)-5-nitroisoquinoline (CID 103142857) is 8-(azetidin-3-yloxy)-5-nitroisoquinoline.
What is the SMILES notation for 8-(azetidin-3-yloxy)-5-nitroisoquinoline?
The canonical SMILES for 8-(azetidin-3-yloxy)-5-nitroisoquinoline is O=[N+]([O-])c1ccc(OC2CNC2)c2cnccc12.
What is the InChIKey of 8-(azetidin-3-yloxy)-5-nitroisoquinoline?
The InChIKey is VSKDYMQFLQCETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c16-15(17)11-1-2-12(18-8-5-14-6-8)10-7-13-4-3-9(10)11/h1-4,7-8,14H,5-6H2.
What are the key properties of 8-(azetidin-3-yloxy)-5-nitroisoquinoline?
8-(azetidin-3-yloxy)-5-nitroisoquinoline has a molecular weight of 245.24 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(azetidin-3-yloxy)-5-nitroisoquinoline is sourced from PubChem (CID 103142857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).