ethyl (Z)-2-[methoxy(methyl)amino]-4-(4-nitrophenyl)-4-oxobut-2-enoate

C14H16N2O6 — CID 102256861

IUPACethyl (Z)-2-[methoxy(methyl)amino]-4-(4-nitrophenyl)-4-oxobut-2-enoate
SMILESCCOC(=O)/C(=C/C(=O)c1ccc([N+](=O)[O-])cc1)N(C)OC
InChIInChI=1S/C14H16N2O6/c1-4-22-14(18)12(15(2)21-3)9-13(17)10-5-7-11(8-6-10)16(19)20/h5-9H,4H2,1-3H3/b12-9-
InChIKeyNNVCJDPDBJVDGU-XFXZXTDPSA-N
MW308.29 g/mol
LogP1.72
Rot. Bonds7

About ethyl (Z)-2-[methoxy(methyl)amino]-4-(4-nitrophenyl)-4-oxobut-2-enoate

ethyl (Z)-2-[methoxy(methyl)amino]-4-(4-nitrophenyl)-4-oxobut-2-enoate (PubChem CID 102256861) has the molecular formula C14H16N2O6 and a molecular weight of 308.29 g/mol. Its IUPAC name is ethyl (Z)-2-[methoxy(methyl)amino]-4-(4-nitrophenyl)-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-[methoxy(methyl)amino]-4-(4-nitrophenyl)-4-oxobut-2-enoate
PubChem CID102256861
Molecular FormulaC14H16N2O6
Molecular Weight308.29 g/mol
Exact Mass308.10
IUPAC Nameethyl (Z)-2-[methoxy(methyl)amino]-4-(4-nitrophenyl)-4-oxobut-2-enoate
SMILESCCOC(=O)/C(=C/C(=O)c1ccc([N+](=O)[O-])cc1)N(C)OC
InChIInChI=1S/C14H16N2O6/c1-4-22-14(18)12(15(2)21-3)9-13(17)10-5-7-11(8-6-10)16(19)20/h5-9H,4H2,1-3H3/b12-9-
InChIKeyNNVCJDPDBJVDGU-XFXZXTDPSA-N
XLogP1.72
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 (E)-4-(4-nitrophenyl)-4-oxo-2-trimethylsilyloxybut-2-enoate
CID 46894751
ethyl 4-(3-chlorophenyl)-2-[methoxy(methyl)amino]-4-oxobut-2-enoate
CID 140584047
ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
CID 619973
ethyl (2E)-2-[(4-nitrophenyl)methylidene]butanoate
CID 134855129
ethyl (Z)-2-(4-nitrophenyl)hept-2-enoate
CID 56955228
ethyl 3-(4-nitrophenyl)-2-oxopropanoate
CID 15716402
methyl (E)-4-(4-nitrophenyl)-4-oxobut-2-enoate
CID 50998306
ethyl 2-hydroxy-3-(4-nitrophenyl)prop-2-enoate
CID 71421178
ethyl 3-(4-nitrophenyl)sulfonyloxy-2-oxobutanoate
CID 10687930
ethyl (E)-2-[(4-nitrophenoxy)methyl]but-2-enoate
CID 53381796
4-amino-N-methoxy-N-methylbenzamide;carbanide;methane;N-methoxy-N-methyl-4-nitrobenzamide;palladium
CID 162020244
[ethoxy-(4-nitrophenyl)methylidene]azanium
CID 140653146

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-[methoxy(methyl)amino]-4-(4-nitrophenyl)-4-oxobut-2-enoate?
The IUPAC name of ethyl (Z)-2-[methoxy(methyl)amino]-4-(4-nitrophenyl)-4-oxobut-2-enoate (CID 102256861) is ethyl (Z)-2-[methoxy(methyl)amino]-4-(4-nitrophenyl)-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (Z)-2-[methoxy(methyl)amino]-4-(4-nitrophenyl)-4-oxobut-2-enoate?
The canonical SMILES for ethyl (Z)-2-[methoxy(methyl)amino]-4-(4-nitrophenyl)-4-oxobut-2-enoate is CCOC(=O)/C(=C/C(=O)c1ccc([N+](=O)[O-])cc1)N(C)OC.
What is the InChIKey of ethyl (Z)-2-[methoxy(methyl)amino]-4-(4-nitrophenyl)-4-oxobut-2-enoate?
The InChIKey is NNVCJDPDBJVDGU-XFXZXTDPSA-N. The full InChI is InChI=1S/C14H16N2O6/c1-4-22-14(18)12(15(2)21-3)9-13(17)10-5-7-11(8-6-10)16(19)20/h5-9H,4H2,1-3H3/b12-9-.
What are the key properties of ethyl (Z)-2-[methoxy(methyl)amino]-4-(4-nitrophenyl)-4-oxobut-2-enoate?
ethyl (Z)-2-[methoxy(methyl)amino]-4-(4-nitrophenyl)-4-oxobut-2-enoate has a molecular weight of 308.29 g/mol, XLogP of 1.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-[methoxy(methyl)amino]-4-(4-nitrophenyl)-4-oxobut-2-enoate is sourced from PubChem (CID 102256861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).