(E)-4-Nitro-5-phenyl-pent-4-enoic acid ethyl ester

C13H15NO4 — CID 5859465

IUPACethyl (E)-4-nitro-5-phenylpent-4-enoate
SMILESCCOC(=O)CC/C(=C\C1=CC=CC=C1)/[N+](=O)[O-]
InChIInChI=1S/C13H15NO4/c1-2-18-13(15)9-8-12(14(16)17)10-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3/b12-10+
InChIKeySTGXHVBKOHDVJM-ZRDIBKRKSA-N
MW249.26 g/mol
LogP2.60
Rot. Bonds6

About (E)-4-Nitro-5-phenyl-pent-4-enoic acid ethyl ester

(E)-4-Nitro-5-phenyl-pent-4-enoic acid ethyl ester (PubChem CID 5859465) has the molecular formula C13H15NO4 and a molecular weight of 249.26 g/mol. Its IUPAC name is ethyl (E)-4-nitro-5-phenylpent-4-enoate.

Molecular Properties

Compound Name(E)-4-Nitro-5-phenyl-pent-4-enoic acid ethyl ester
PubChem CID5859465
Molecular FormulaC13H15NO4
Molecular Weight249.26 g/mol
Exact Mass249.10
IUPAC Nameethyl (E)-4-nitro-5-phenylpent-4-enoate
SMILESCCOC(=O)CC/C(=C\C1=CC=CC=C1)/[N+](=O)[O-]
InChIInChI=1S/C13H15NO4/c1-2-18-13(15)9-8-12(14(16)17)10-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3/b12-10+
InChIKeySTGXHVBKOHDVJM-ZRDIBKRKSA-N
XLogP2.60
TPSA72.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity313

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.26
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-5-nitro-6-phenylhex-5-en-2-one
CID 70681990
Acetic acid, 2-nitro-3-phenylallyl ester
CID 5371909
[(E)-5-(4-fluorophenyl)-4-nitropent-4-enyl] acetate
CID 6150023
2-Propen-1-ol, 2-nitro-3-phenyl-, acetate (ester)
CID 6451566
Methyl 2-(4-fluorophenyl)-4-nitrocyclopenta-1,3-diene-1-carboxylate
CID 157959204
methyl (E)-5-(4-fluorophenyl)-4-nitropent-4-enoate
CID 167529408
Methyl 1-fluoro-4-(2-methylphenyl)-2-nitrocyclohexa-2,4-diene-1-carboxylate
CID 175308836
(E)-5-nitro-6-phenylhex-5-en-2-one
CID 11528637
ethyl (E)-2-nitro-5-phenylpent-4-enoate
CID 12927736
ethyl (E)-2-ethyl-2-nitro-5-phenylpent-4-enoate
CID 13623609
Ethyl 2-nitro-5-phenyl-4-pentenoate
CID 129727743
ethyl (E)-2-nitro-7-phenylhept-4-enoate
CID 135055230

Frequently Asked Questions

What is the IUPAC name of (E)-4-Nitro-5-phenyl-pent-4-enoic acid ethyl ester?
The IUPAC name of (E)-4-Nitro-5-phenyl-pent-4-enoic acid ethyl ester (CID 5859465) is ethyl (E)-4-nitro-5-phenylpent-4-enoate.
What is the SMILES notation for (E)-4-Nitro-5-phenyl-pent-4-enoic acid ethyl ester?
The canonical SMILES for (E)-4-Nitro-5-phenyl-pent-4-enoic acid ethyl ester is CCOC(=O)CC/C(=C\C1=CC=CC=C1)/[N+](=O)[O-].
What is the InChIKey of (E)-4-Nitro-5-phenyl-pent-4-enoic acid ethyl ester?
The InChIKey is STGXHVBKOHDVJM-ZRDIBKRKSA-N. The full InChI is InChI=1S/C13H15NO4/c1-2-18-13(15)9-8-12(14(16)17)10-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3/b12-10+.
What are the key properties of (E)-4-Nitro-5-phenyl-pent-4-enoic acid ethyl ester?
(E)-4-Nitro-5-phenyl-pent-4-enoic acid ethyl ester has a molecular weight of 249.26 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-Nitro-5-phenyl-pent-4-enoic acid ethyl ester is sourced from PubChem (CID 5859465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).