ethyl (E)-3-[[2-(2-nitrophenyl)acetyl]amino]but-2-enoate

C14H16N2O5 — CID 6152088

IUPACethyl (E)-3-[[2-(2-nitrophenyl)acetyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C(\C)NC(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O5/c1-3-21-14(18)8-10(2)15-13(17)9-11-6-4-5-7-12(11)16(19)20/h4-8H,3,9H2,1-2H3,(H,15,17)/b10-8+
InChIKeyNPOGCWNFPJLVLS-CSKARUKUSA-N
MW292.29 g/mol
LogP1.72
Rot. Bonds6

About ethyl (E)-3-[[2-(2-nitrophenyl)acetyl]amino]but-2-enoate

ethyl (E)-3-[[2-(2-nitrophenyl)acetyl]amino]but-2-enoate (PubChem CID 6152088) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is ethyl (E)-3-[[2-(2-nitrophenyl)acetyl]amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[[2-(2-nitrophenyl)acetyl]amino]but-2-enoate
PubChem CID6152088
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Nameethyl (E)-3-[[2-(2-nitrophenyl)acetyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C(\C)NC(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O5/c1-3-21-14(18)8-10(2)15-13(17)9-11-6-4-5-7-12(11)16(19)20/h4-8H,3,9H2,1-2H3,(H,15,17)/b10-8+
InChIKeyNPOGCWNFPJLVLS-CSKARUKUSA-N
XLogP1.72
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-3-[(4-chloro-2-nitrobenzoyl)amino]but-2-enoate
CID 6119297
ethyl (E)-3-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]but-2-enoate
CID 19522301
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-(2-nitrophenyl)acetamide
CID 103602216
ethyl (E)-3-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]but-2-enoate
CID 19478495
2-(2-nitrophenyl)-N-pentan-3-ylacetamide
CID 884922
methyl 2-(2-nitrophenyl)acetate
CID 520464
ethyl 2-hydroxyimino-3-(2-nitrophenyl)propanoate
CID 6786703
N-[2-(methylamino)-2-oxoethoxy]-2-(2-nitrophenyl)acetamide
CID 110495684
N-(3-ethoxypropyl)-2-(2-nitrophenyl)acetamide
CID 2179209
N-[(2S)-2-hydroxypropyl]-2-(2-nitrophenyl)acetamide
CID 83030865
N-(2,6-dimethylphenyl)-2-(2-nitrophenyl)acetamide
CID 3384916
ethyl 3-[methyl-[(2-nitrophenyl)methyl]amino]propanoate
CID 61372410

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[[2-(2-nitrophenyl)acetyl]amino]but-2-enoate?
The IUPAC name of ethyl (E)-3-[[2-(2-nitrophenyl)acetyl]amino]but-2-enoate (CID 6152088) is ethyl (E)-3-[[2-(2-nitrophenyl)acetyl]amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-[[2-(2-nitrophenyl)acetyl]amino]but-2-enoate?
The canonical SMILES for ethyl (E)-3-[[2-(2-nitrophenyl)acetyl]amino]but-2-enoate is CCOC(=O)/C=C(\C)NC(=O)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl (E)-3-[[2-(2-nitrophenyl)acetyl]amino]but-2-enoate?
The InChIKey is NPOGCWNFPJLVLS-CSKARUKUSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-3-21-14(18)8-10(2)15-13(17)9-11-6-4-5-7-12(11)16(19)20/h4-8H,3,9H2,1-2H3,(H,15,17)/b10-8+.
What are the key properties of ethyl (E)-3-[[2-(2-nitrophenyl)acetyl]amino]but-2-enoate?
ethyl (E)-3-[[2-(2-nitrophenyl)acetyl]amino]but-2-enoate has a molecular weight of 292.29 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[[2-(2-nitrophenyl)acetyl]amino]but-2-enoate is sourced from PubChem (CID 6152088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).