3-(2-morpholin-4-ylethyliminomethyl)-4-nitrophenol

C13H17N3O4 — CID 25269594

IUPAC3-(2-morpholin-4-ylethyliminomethyl)-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)cc1/C=N/CCN1CCOCC1
InChIInChI=1S/C13H17N3O4/c17-12-1-2-13(16(18)19)11(9-12)10-14-3-4-15-5-7-20-8-6-15/h1-2,9-10,17H,3-8H2/b14-10+
InChIKeyLBCUXLVXUBKATL-GXDHUFHOSA-N
MW279.30 g/mol
LogP1.05
Rot. Bonds5

About 3-(2-morpholin-4-ylethyliminomethyl)-4-nitrophenol

3-(2-morpholin-4-ylethyliminomethyl)-4-nitrophenol (PubChem CID 25269594) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 3-(2-morpholin-4-ylethyliminomethyl)-4-nitrophenol.

Molecular Properties

Compound Name3-(2-morpholin-4-ylethyliminomethyl)-4-nitrophenol
PubChem CID25269594
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name3-(2-morpholin-4-ylethyliminomethyl)-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)cc1/C=N/CCN1CCOCC1
InChIInChI=1S/C13H17N3O4/c17-12-1-2-13(16(18)19)11(9-12)10-14-3-4-15-5-7-20-8-6-15/h1-2,9-10,17H,3-8H2/b14-10+
InChIKeyLBCUXLVXUBKATL-GXDHUFHOSA-N
XLogP1.05
TPSA88.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

N-(3-morpholin-4-ylpropyl)-1-(2-nitrophenyl)methanimine
CID 25268897
2-methoxy-6-(2-morpholin-4-ylethyliminomethyl)phenol
CID 4072556
(1R,2R,6S,7R)-4-[(5-hydroxy-2-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126409558
1-anthracen-1-yl-N-(2-morpholin-4-ylethyl)methanimine
CID 166769350
3-ethenyl-4-nitrophenol
CID 18352402
manganese(3+);bis(2-(2-morpholin-4-ylethyliminomethyl)phenolate);isothiocyanate;dihydrate
CID 139178755
N-[4-amino-2-(4-fluorophenyl)-5-(2-morpholin-4-ylethyliminomethyl)phenyl]-3-nitrobenzamide
CID 176659618
2-[(E)-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]iminomethyl]-6-nitrophenol
CID 135683959
9-methylidene-8-(3-morpholin-4-ylpropylamino)-5-nitro-10H-acridin-2-ol
CID 89298071
N-(3-morpholin-4-ylpropyl)-3-(2-nitrophenyl)prop-2-enamide
CID 78784079
N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-morpholin-4-ylacetamide
CID 137064453
6-N-(3-chlorophenyl)-2-N-(2-morpholin-4-ylethyl)-3-nitropyridine-2,6-diamine
CID 110172152

Frequently Asked Questions

What is the IUPAC name of 3-(2-morpholin-4-ylethyliminomethyl)-4-nitrophenol?
The IUPAC name of 3-(2-morpholin-4-ylethyliminomethyl)-4-nitrophenol (CID 25269594) is 3-(2-morpholin-4-ylethyliminomethyl)-4-nitrophenol.
What is the SMILES notation for 3-(2-morpholin-4-ylethyliminomethyl)-4-nitrophenol?
The canonical SMILES for 3-(2-morpholin-4-ylethyliminomethyl)-4-nitrophenol is O=[N+]([O-])c1ccc(O)cc1/C=N/CCN1CCOCC1.
What is the InChIKey of 3-(2-morpholin-4-ylethyliminomethyl)-4-nitrophenol?
The InChIKey is LBCUXLVXUBKATL-GXDHUFHOSA-N. The full InChI is InChI=1S/C13H17N3O4/c17-12-1-2-13(16(18)19)11(9-12)10-14-3-4-15-5-7-20-8-6-15/h1-2,9-10,17H,3-8H2/b14-10+.
What are the key properties of 3-(2-morpholin-4-ylethyliminomethyl)-4-nitrophenol?
3-(2-morpholin-4-ylethyliminomethyl)-4-nitrophenol has a molecular weight of 279.30 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-morpholin-4-ylethyliminomethyl)-4-nitrophenol is sourced from PubChem (CID 25269594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).