4-(4-nitro-1-oxidoquinolin-1-ium-3-yl)morpholine

C13H13N3O4 — CID 14986012

IUPAC4-(4-nitro-1-oxidoquinolin-1-ium-3-yl)morpholine
SMILESO=[N+]([O-])c1c(N2CCOCC2)c[n+]([O-])c2ccccc12
InChIInChI=1S/C13H13N3O4/c17-15-9-12(14-5-7-20-8-6-14)13(16(18)19)10-3-1-2-4-11(10)15/h1-4,9H,5-8H2
InChIKeySMIYYDJONJOLLG-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.22
Rot. Bonds2

About 4-(4-nitro-1-oxidoquinolin-1-ium-3-yl)morpholine

4-(4-nitro-1-oxidoquinolin-1-ium-3-yl)morpholine (PubChem CID 14986012) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 4-(4-nitro-1-oxidoquinolin-1-ium-3-yl)morpholine.

Molecular Properties

Compound Name4-(4-nitro-1-oxidoquinolin-1-ium-3-yl)morpholine
PubChem CID14986012
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name4-(4-nitro-1-oxidoquinolin-1-ium-3-yl)morpholine
SMILESO=[N+]([O-])c1c(N2CCOCC2)c[n+]([O-])c2ccccc12
InChIInChI=1S/C13H13N3O4/c17-15-9-12(14-5-7-20-8-6-14)13(16(18)19)10-3-1-2-4-11(10)15/h1-4,9H,5-8H2
InChIKeySMIYYDJONJOLLG-UHFFFAOYSA-N
XLogP1.22
TPSA82.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-nitro-1-oxidoquinolin-1-ium-3-yl)morpholine?
The IUPAC name of 4-(4-nitro-1-oxidoquinolin-1-ium-3-yl)morpholine (CID 14986012) is 4-(4-nitro-1-oxidoquinolin-1-ium-3-yl)morpholine.
What is the SMILES notation for 4-(4-nitro-1-oxidoquinolin-1-ium-3-yl)morpholine?
The canonical SMILES for 4-(4-nitro-1-oxidoquinolin-1-ium-3-yl)morpholine is O=[N+]([O-])c1c(N2CCOCC2)c[n+]([O-])c2ccccc12.
What is the InChIKey of 4-(4-nitro-1-oxidoquinolin-1-ium-3-yl)morpholine?
The InChIKey is SMIYYDJONJOLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c17-15-9-12(14-5-7-20-8-6-14)13(16(18)19)10-3-1-2-4-11(10)15/h1-4,9H,5-8H2.
What are the key properties of 4-(4-nitro-1-oxidoquinolin-1-ium-3-yl)morpholine?
4-(4-nitro-1-oxidoquinolin-1-ium-3-yl)morpholine has a molecular weight of 275.26 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitro-1-oxidoquinolin-1-ium-3-yl)morpholine is sourced from PubChem (CID 14986012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).