ethyl 2-[hydroxy-(3-nitrophenyl)methylidene]-3-morpholin-4-yliminobutanoate

C17H21N3O6 — CID 137126505

IUPACethyl 2-[hydroxy-(3-nitrophenyl)methylidene]-3-morpholin-4-yliminobutanoate
SMILESCCOC(=O)C(C(C)=NN1CCOCC1)=C(O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H21N3O6/c1-3-26-17(22)15(12(2)18-19-7-9-25-10-8-19)16(21)13-5-4-6-14(11-13)20(23)24/h4-6,11,21H,3,7-10H2,1-2H3
InChIKeyHXUWGTCCGPXSFL-UHFFFAOYSA-N
MW363.37 g/mol
LogP2.14
Rot. Bonds6

About ethyl 2-[hydroxy-(3-nitrophenyl)methylidene]-3-morpholin-4-yliminobutanoate

ethyl 2-[hydroxy-(3-nitrophenyl)methylidene]-3-morpholin-4-yliminobutanoate (PubChem CID 137126505) has the molecular formula C17H21N3O6 and a molecular weight of 363.37 g/mol. Its IUPAC name is ethyl 2-[hydroxy-(3-nitrophenyl)methylidene]-3-morpholin-4-yliminobutanoate.

Molecular Properties

Compound Nameethyl 2-[hydroxy-(3-nitrophenyl)methylidene]-3-morpholin-4-yliminobutanoate
PubChem CID137126505
Molecular FormulaC17H21N3O6
Molecular Weight363.37 g/mol
Exact Mass363.14
IUPAC Nameethyl 2-[hydroxy-(3-nitrophenyl)methylidene]-3-morpholin-4-yliminobutanoate
SMILESCCOC(=O)C(C(C)=NN1CCOCC1)=C(O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H21N3O6/c1-3-26-17(22)15(12(2)18-19-7-9-25-10-8-19)16(21)13-5-4-6-14(11-13)20(23)24/h4-6,11,21H,3,7-10H2,1-2H3
InChIKeyHXUWGTCCGPXSFL-UHFFFAOYSA-N
XLogP2.14
TPSA114.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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

ethyl (Z)-2,3-difluoro-3-(3-nitrophenyl)prop-2-enoate
CID 11708669
ethyl (2E)-2-[(3-nitrophenyl)hydrazinylidene]propanoate
CID 5357576
ethyl 3-(dimethylamino)-2-(3-nitrobenzoyl)prop-2-enoate
CID 85079212
2-morpholin-4-yl-1-(3-nitrophenyl)-2-sulfanylideneethanone
CID 130429937
morpholin-4-yl-(3-nitrophenyl)methanethione
CID 619828
N-morpholin-4-yl-3-nitrobenzamide
CID 871425
ethyl 3-hydroxy-2-[(3-nitrophenyl)diazenyl]but-2-enoate
CID 135525741
ethyl 2-(3-nitrophenyl)penta-2,4-dienoate
CID 173403161
ethyl 4,5-dimethyl-2-(3-nitrobenzoyl)-3,6-dihydropyridazine-1-carboxylate
CID 100974859
ethyl (Z)-3-(3-nitrophenyl)-4-oxopent-2-enoate
CID 19857193
1,3-dinitrobenzene;ethyl butanoate
CID 174738528
[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate
CID 42160992

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[hydroxy-(3-nitrophenyl)methylidene]-3-morpholin-4-yliminobutanoate?
The IUPAC name of ethyl 2-[hydroxy-(3-nitrophenyl)methylidene]-3-morpholin-4-yliminobutanoate (CID 137126505) is ethyl 2-[hydroxy-(3-nitrophenyl)methylidene]-3-morpholin-4-yliminobutanoate.
What is the SMILES notation for ethyl 2-[hydroxy-(3-nitrophenyl)methylidene]-3-morpholin-4-yliminobutanoate?
The canonical SMILES for ethyl 2-[hydroxy-(3-nitrophenyl)methylidene]-3-morpholin-4-yliminobutanoate is CCOC(=O)C(C(C)=NN1CCOCC1)=C(O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-[hydroxy-(3-nitrophenyl)methylidene]-3-morpholin-4-yliminobutanoate?
The InChIKey is HXUWGTCCGPXSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O6/c1-3-26-17(22)15(12(2)18-19-7-9-25-10-8-19)16(21)13-5-4-6-14(11-13)20(23)24/h4-6,11,21H,3,7-10H2,1-2H3.
What are the key properties of ethyl 2-[hydroxy-(3-nitrophenyl)methylidene]-3-morpholin-4-yliminobutanoate?
ethyl 2-[hydroxy-(3-nitrophenyl)methylidene]-3-morpholin-4-yliminobutanoate has a molecular weight of 363.37 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[hydroxy-(3-nitrophenyl)methylidene]-3-morpholin-4-yliminobutanoate is sourced from PubChem (CID 137126505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).