ethyl (E)-5-(4-nitrophenyl)pent-2-en-4-ynoate

C13H11NO4 — CID 87590102

IUPACethyl (E)-5-(4-nitrophenyl)pent-2-en-4-ynoate
SMILESCCOC(=O)/C=C/C#Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H11NO4/c1-2-18-13(15)6-4-3-5-11-7-9-12(10-8-11)14(16)17/h4,6-10H,2H2,1H3/b6-4+
InChIKeyFTKOPZDLDPLLRD-GQCTYLIASA-N
MW245.23 g/mol
LogP2.07
Rot. Bonds3

About ethyl (E)-5-(4-nitrophenyl)pent-2-en-4-ynoate

ethyl (E)-5-(4-nitrophenyl)pent-2-en-4-ynoate (PubChem CID 87590102) has the molecular formula C13H11NO4 and a molecular weight of 245.23 g/mol. Its IUPAC name is ethyl (E)-5-(4-nitrophenyl)pent-2-en-4-ynoate.

Molecular Properties

Compound Nameethyl (E)-5-(4-nitrophenyl)pent-2-en-4-ynoate
PubChem CID87590102
Molecular FormulaC13H11NO4
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC Nameethyl (E)-5-(4-nitrophenyl)pent-2-en-4-ynoate
SMILESCCOC(=O)/C=C/C#Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H11NO4/c1-2-18-13(15)6-4-3-5-11-7-9-12(10-8-11)14(16)17/h4,6-10H,2H2,1H3/b6-4+
InChIKeyFTKOPZDLDPLLRD-GQCTYLIASA-N
XLogP2.07
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[4-(5-ethoxy-5-oxopent-3-en-1-ynyl)phenyl]pent-2-en-4-ynoate
CID 76556505
ethyl 5-(4-methylphenyl)pent-2-en-4-ynoate
CID 85434381
ethyl 5-(4-bromophenyl)pent-2-en-4-ynoate
CID 76556509
ethyl (Z)-5-(4-chlorophenyl)pent-2-en-4-ynoate
CID 44604535
ethyl 3-(4-nitroanilino)prop-2-enoate
CID 4083946
ethyl (E)-4-[(4-nitrobenzoyl)amino]-4-oxobut-2-enoate
CID 10924285
ethyl (Z)-3-(4-nitrophenyl)sulfonylprop-2-enoate
CID 15327324
ethyl (E,4R)-4-hydroxy-4-(4-nitrophenyl)but-2-enoate
CID 124637865
ethyl (E)-5-(3,5-dichlorophenyl)pent-2-en-4-ynoate
CID 86583979
ethyl 3-(2-amino-4-nitrophenyl)prop-2-enoate
CID 169480615
1-(4-methylpent-3-en-1-ynyl)-4-nitrobenzene
CID 102488625
ethyl (E)-4-[(4-nitrophenyl)methylamino]but-2-enoate
CID 80547911

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-(4-nitrophenyl)pent-2-en-4-ynoate?
The IUPAC name of ethyl (E)-5-(4-nitrophenyl)pent-2-en-4-ynoate (CID 87590102) is ethyl (E)-5-(4-nitrophenyl)pent-2-en-4-ynoate.
What is the SMILES notation for ethyl (E)-5-(4-nitrophenyl)pent-2-en-4-ynoate?
The canonical SMILES for ethyl (E)-5-(4-nitrophenyl)pent-2-en-4-ynoate is CCOC(=O)/C=C/C#Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (E)-5-(4-nitrophenyl)pent-2-en-4-ynoate?
The InChIKey is FTKOPZDLDPLLRD-GQCTYLIASA-N. The full InChI is InChI=1S/C13H11NO4/c1-2-18-13(15)6-4-3-5-11-7-9-12(10-8-11)14(16)17/h4,6-10H,2H2,1H3/b6-4+.
What are the key properties of ethyl (E)-5-(4-nitrophenyl)pent-2-en-4-ynoate?
ethyl (E)-5-(4-nitrophenyl)pent-2-en-4-ynoate has a molecular weight of 245.23 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-(4-nitrophenyl)pent-2-en-4-ynoate is sourced from PubChem (CID 87590102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).