ethyl (E)-4-[(4-nitrophenyl)methylamino]but-2-enoate

C13H16N2O4 — CID 80547911

IUPACethyl (E)-4-[(4-nitrophenyl)methylamino]but-2-enoate
SMILESCCOC(=O)/C=C/CNCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H16N2O4/c1-2-19-13(16)4-3-9-14-10-11-5-7-12(8-6-11)15(17)18/h3-8,14H,2,9-10H2,1H3/b4-3+
InChIKeyXOTFYROLMIQGMQ-ONEGZZNKSA-N
MW264.28 g/mol
LogP1.80
Rot. Bonds7

About ethyl (E)-4-[(4-nitrophenyl)methylamino]but-2-enoate

ethyl (E)-4-[(4-nitrophenyl)methylamino]but-2-enoate (PubChem CID 80547911) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is ethyl (E)-4-[(4-nitrophenyl)methylamino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(4-nitrophenyl)methylamino]but-2-enoate
PubChem CID80547911
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Nameethyl (E)-4-[(4-nitrophenyl)methylamino]but-2-enoate
SMILESCCOC(=O)/C=C/CNCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H16N2O4/c1-2-19-13(16)4-3-9-14-10-11-5-7-12(8-6-11)15(17)18/h3-8,14H,2,9-10H2,1H3/b4-3+
InChIKeyXOTFYROLMIQGMQ-ONEGZZNKSA-N
XLogP1.80
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 (E)-4-[(4-chlorophenyl)methylamino]but-2-enoate
CID 80546546
ethyl (E)-4-[(4-propan-2-ylphenyl)methylamino]but-2-enoate
CID 80547417
(E)-N-[(4-nitrophenyl)methyl]but-2-en-1-amine
CID 107898788
ethyl 3-(4-nitroanilino)prop-2-enoate
CID 4083946
ethyl (E,4R)-4-hydroxy-4-(4-nitrophenyl)but-2-enoate
CID 124637865
ethyl (E)-4-[(4-nitrobenzoyl)amino]-4-oxobut-2-enoate
CID 10924285
ethyl (Z)-3-(4-nitrophenyl)sulfonylprop-2-enoate
CID 15327324
ethyl 4-[(4-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 3501991
ethyl (E)-5-(4-nitrophenyl)pent-2-en-4-ynoate
CID 87590102
1-O-ethyl 7-O-methyl (E)-5-(4-fluorophenyl)-6-(4-nitrophenyl)hept-2-enedioate
CID 90480011
ethyl (E)-4-[2-(4-chlorophenyl)ethylamino]but-2-enoate
CID 80547563
ethyl (E)-4-[(2-bromophenyl)methylamino]but-2-enoate
CID 80547624

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(4-nitrophenyl)methylamino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[(4-nitrophenyl)methylamino]but-2-enoate (CID 80547911) is ethyl (E)-4-[(4-nitrophenyl)methylamino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(4-nitrophenyl)methylamino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[(4-nitrophenyl)methylamino]but-2-enoate is CCOC(=O)/C=C/CNCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (E)-4-[(4-nitrophenyl)methylamino]but-2-enoate?
The InChIKey is XOTFYROLMIQGMQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-2-19-13(16)4-3-9-14-10-11-5-7-12(8-6-11)15(17)18/h3-8,14H,2,9-10H2,1H3/b4-3+.
What are the key properties of ethyl (E)-4-[(4-nitrophenyl)methylamino]but-2-enoate?
ethyl (E)-4-[(4-nitrophenyl)methylamino]but-2-enoate has a molecular weight of 264.28 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(4-nitrophenyl)methylamino]but-2-enoate is sourced from PubChem (CID 80547911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).