2-[(Z)-morpholin-4-yliminomethyl]-4-nitrophenol

C11H13N3O4 — CID 135726926

IUPAC2-[(Z)-morpholin-4-yliminomethyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N\N2CCOCC2)c1
InChIInChI=1S/C11H13N3O4/c15-11-2-1-10(14(16)17)7-9(11)8-12-13-3-5-18-6-4-13/h1-2,7-8,15H,3-6H2/b12-8-
InChIKeyBEDZXANQXLWQBM-WQLSENKSSA-N
MW251.24 g/mol
LogP0.97
Rot. Bonds3

About 2-[(Z)-morpholin-4-yliminomethyl]-4-nitrophenol

2-[(Z)-morpholin-4-yliminomethyl]-4-nitrophenol (PubChem CID 135726926) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is 2-[(Z)-morpholin-4-yliminomethyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[(Z)-morpholin-4-yliminomethyl]-4-nitrophenol
PubChem CID135726926
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name2-[(Z)-morpholin-4-yliminomethyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N\N2CCOCC2)c1
InChIInChI=1S/C11H13N3O4/c15-11-2-1-10(14(16)17)7-9(11)8-12-13-3-5-18-6-4-13/h1-2,7-8,15H,3-6H2/b12-8-
InChIKeyBEDZXANQXLWQBM-WQLSENKSSA-N
XLogP0.97
TPSA88.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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

4-chloro-2-[(E)-morpholin-4-yliminomethyl]phenol
CID 135842388
2-[[4-(morpholin-4-ylmethyl)phenyl]iminomethyl]-4-nitrophenol
CID 961055
4-[4-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]morpholin-3-one
CID 137092270
(1R,2R,6R,7R)-4-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 136820336
(1R,2S,6S,7S)-4-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 135881389
(Z)-N-morpholin-4-yl-1-[1-(4-nitrophenyl)-3-phenylpyrazol-4-yl]methanimine
CID 6162232
(E)-1-(2-chloro-5-nitrophenyl)-N-(4-methylpiperazin-1-yl)methanimine
CID 170978138
2-morpholin-4-yl-5-nitrobenzaldehyde
CID 2794872
4-[(Z)-morpholin-4-yliminomethyl]benzene-1,2-diol
CID 135964584
(1R,2R,6R,7R,8S,10R)-4-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 136818017
(1S,2R,6S,7S,8R,10R)-4-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 137097464
(1R,2S,6R,7R,8R,10S)-4-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 136818015

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-morpholin-4-yliminomethyl]-4-nitrophenol?
The IUPAC name of 2-[(Z)-morpholin-4-yliminomethyl]-4-nitrophenol (CID 135726926) is 2-[(Z)-morpholin-4-yliminomethyl]-4-nitrophenol.
What is the SMILES notation for 2-[(Z)-morpholin-4-yliminomethyl]-4-nitrophenol?
The canonical SMILES for 2-[(Z)-morpholin-4-yliminomethyl]-4-nitrophenol is O=[N+]([O-])c1ccc(O)c(/C=N\N2CCOCC2)c1.
What is the InChIKey of 2-[(Z)-morpholin-4-yliminomethyl]-4-nitrophenol?
The InChIKey is BEDZXANQXLWQBM-WQLSENKSSA-N. The full InChI is InChI=1S/C11H13N3O4/c15-11-2-1-10(14(16)17)7-9(11)8-12-13-3-5-18-6-4-13/h1-2,7-8,15H,3-6H2/b12-8-.
What are the key properties of 2-[(Z)-morpholin-4-yliminomethyl]-4-nitrophenol?
2-[(Z)-morpholin-4-yliminomethyl]-4-nitrophenol has a molecular weight of 251.24 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-morpholin-4-yliminomethyl]-4-nitrophenol is sourced from PubChem (CID 135726926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).