ethyl (E)-2-nitro-5-phenylpent-4-enoate

C13H15NO4 — CID 12927736

IUPACethyl (E)-2-nitro-5-phenylpent-4-enoate
SMILESCCOC(=O)C(C/C=C/c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C13H15NO4/c1-2-18-13(15)12(14(16)17)10-6-9-11-7-4-3-5-8-11/h3-9,12H,2,10H2,1H3/b9-6+
InChIKeyPRFOKYTWZVREQX-RMKNXTFCSA-N
MW249.27 g/mol
LogP2.30
Rot. Bonds6

About ethyl (E)-2-nitro-5-phenylpent-4-enoate

ethyl (E)-2-nitro-5-phenylpent-4-enoate (PubChem CID 12927736) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is ethyl (E)-2-nitro-5-phenylpent-4-enoate.

Molecular Properties

Compound Nameethyl (E)-2-nitro-5-phenylpent-4-enoate
PubChem CID12927736
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Nameethyl (E)-2-nitro-5-phenylpent-4-enoate
SMILESCCOC(=O)C(C/C=C/c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C13H15NO4/c1-2-18-13(15)12(14(16)17)10-6-9-11-7-4-3-5-8-11/h3-9,12H,2,10H2,1H3/b9-6+
InChIKeyPRFOKYTWZVREQX-RMKNXTFCSA-N
XLogP2.30
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.30
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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-nitro-5-phenylpent-4-enoate?
The IUPAC name of ethyl (E)-2-nitro-5-phenylpent-4-enoate (CID 12927736) is ethyl (E)-2-nitro-5-phenylpent-4-enoate.
What is the SMILES notation for ethyl (E)-2-nitro-5-phenylpent-4-enoate?
The canonical SMILES for ethyl (E)-2-nitro-5-phenylpent-4-enoate is CCOC(=O)C(C/C=C/c1ccccc1)[N+](=O)[O-].
What is the InChIKey of ethyl (E)-2-nitro-5-phenylpent-4-enoate?
The InChIKey is PRFOKYTWZVREQX-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H15NO4/c1-2-18-13(15)12(14(16)17)10-6-9-11-7-4-3-5-8-11/h3-9,12H,2,10H2,1H3/b9-6+.
What are the key properties of ethyl (E)-2-nitro-5-phenylpent-4-enoate?
ethyl (E)-2-nitro-5-phenylpent-4-enoate has a molecular weight of 249.27 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-nitro-5-phenylpent-4-enoate is sourced from PubChem (CID 12927736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).