1-O-ethyl 5-O-methyl (2E)-2-(1-hydrazinylethylidene)-3-(2-nitrophenyl)-4-oxopentanedioate

C16H19N3O7 — CID 10642570

IUPAC1-O-ethyl 5-O-methyl (2E)-2-(1-hydrazinylethylidene)-3-(2-nitrophenyl)-4-oxopentanedioate
SMILESCCOC(=O)/C(=C(\C)NN)C(C(=O)C(=O)OC)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O7/c1-4-26-15(21)12(9(2)18-17)13(14(20)16(22)25-3)10-7-5-6-8-11(10)19(23)24/h5-8,13,18H,4,17H2,1-3H3/b12-9+
InChIKeyLYQDWHHNGJCJSN-FMIVXFBMSA-N
MW365.34 g/mol
LogP0.72
Rot. Bonds8

About 1-O-ethyl 5-O-methyl (2E)-2-(1-hydrazinylethylidene)-3-(2-nitrophenyl)-4-oxopentanedioate

1-O-ethyl 5-O-methyl (2E)-2-(1-hydrazinylethylidene)-3-(2-nitrophenyl)-4-oxopentanedioate (PubChem CID 10642570) has the molecular formula C16H19N3O7 and a molecular weight of 365.34 g/mol. Its IUPAC name is 1-O-ethyl 5-O-methyl (2E)-2-(1-hydrazinylethylidene)-3-(2-nitrophenyl)-4-oxopentanedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-methyl (2E)-2-(1-hydrazinylethylidene)-3-(2-nitrophenyl)-4-oxopentanedioate
PubChem CID10642570
Molecular FormulaC16H19N3O7
Molecular Weight365.34 g/mol
Exact Mass365.12
IUPAC Name1-O-ethyl 5-O-methyl (2E)-2-(1-hydrazinylethylidene)-3-(2-nitrophenyl)-4-oxopentanedioate
SMILESCCOC(=O)/C(=C(\C)NN)C(C(=O)C(=O)OC)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O7/c1-4-26-15(21)12(9(2)18-17)13(14(20)16(22)25-3)10-7-5-6-8-11(10)19(23)24/h5-8,13,18H,4,17H2,1-3H3/b12-9+
InChIKeyLYQDWHHNGJCJSN-FMIVXFBMSA-N
XLogP0.72
TPSA150.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 (2S)-2-(2-nitrophenyl)-3-oxo-3-phenylpropanoate
CID 7056744
1-O-ethyl 5-O-methyl 4-methylidene-2-nitro-3-(2-nitrophenyl)pentanedioate
CID 101418654
ethyl (3S)-3-amino-3-(2-nitrophenyl)propanoate
CID 171217838
ethyl 2-chloro-2-(2-nitrophenyl)acetate
CID 104574680
ethyl 5-hydroxy-2,4-dimethyl-5-(2-nitrophenyl)penta-2,3-dienoate
CID 102225566
ethyl 3-(4-bromophenyl)-2-(2-nitrophenyl)-3-oxopropanoate
CID 89447303
ethyl 6-hydroxy-6-(2-nitrophenyl)hexanoate
CID 102091501
ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 74433580
2-(2-nitrophenyl)propanedioic acid
CID 18413218
methyl (2S)-2-hydroxy-2-(2-nitrophenyl)acetate
CID 7054379
methyl (2S)-2-(2-nitrophenyl)propanoate
CID 129390195
[(2R,3R)-1-ethoxy-3-hydroxy-3-(2-nitrophenyl)-1-oxopropan-2-yl]azanium
CID 7331741

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-methyl (2E)-2-(1-hydrazinylethylidene)-3-(2-nitrophenyl)-4-oxopentanedioate?
The IUPAC name of 1-O-ethyl 5-O-methyl (2E)-2-(1-hydrazinylethylidene)-3-(2-nitrophenyl)-4-oxopentanedioate (CID 10642570) is 1-O-ethyl 5-O-methyl (2E)-2-(1-hydrazinylethylidene)-3-(2-nitrophenyl)-4-oxopentanedioate.
What is the SMILES notation for 1-O-ethyl 5-O-methyl (2E)-2-(1-hydrazinylethylidene)-3-(2-nitrophenyl)-4-oxopentanedioate?
The canonical SMILES for 1-O-ethyl 5-O-methyl (2E)-2-(1-hydrazinylethylidene)-3-(2-nitrophenyl)-4-oxopentanedioate is CCOC(=O)/C(=C(\C)NN)C(C(=O)C(=O)OC)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-O-ethyl 5-O-methyl (2E)-2-(1-hydrazinylethylidene)-3-(2-nitrophenyl)-4-oxopentanedioate?
The InChIKey is LYQDWHHNGJCJSN-FMIVXFBMSA-N. The full InChI is InChI=1S/C16H19N3O7/c1-4-26-15(21)12(9(2)18-17)13(14(20)16(22)25-3)10-7-5-6-8-11(10)19(23)24/h5-8,13,18H,4,17H2,1-3H3/b12-9+.
What are the key properties of 1-O-ethyl 5-O-methyl (2E)-2-(1-hydrazinylethylidene)-3-(2-nitrophenyl)-4-oxopentanedioate?
1-O-ethyl 5-O-methyl (2E)-2-(1-hydrazinylethylidene)-3-(2-nitrophenyl)-4-oxopentanedioate has a molecular weight of 365.34 g/mol, XLogP of 0.72, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-methyl (2E)-2-(1-hydrazinylethylidene)-3-(2-nitrophenyl)-4-oxopentanedioate is sourced from PubChem (CID 10642570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).