ethyl (E)-3-(4-nitrophenyl)but-2-enoate

C12H13NO4 — CID 6145404

IUPACethyl (E)-3-(4-nitrophenyl)but-2-enoate
SMILESCCOC(=O)/C=C(\C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13NO4/c1-3-17-12(14)8-9(2)10-4-6-11(7-5-10)13(15)16/h4-8H,3H2,1-2H3/b9-8+
InChIKeyGXKAVJLXZLKIAJ-CMDGGOBGSA-N
MW235.24 g/mol
LogP2.56
Rot. Bonds4

About ethyl (E)-3-(4-nitrophenyl)but-2-enoate

ethyl (E)-3-(4-nitrophenyl)but-2-enoate (PubChem CID 6145404) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is ethyl (E)-3-(4-nitrophenyl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(4-nitrophenyl)but-2-enoate
PubChem CID6145404
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Nameethyl (E)-3-(4-nitrophenyl)but-2-enoate
SMILESCCOC(=O)/C=C(\C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13NO4/c1-3-17-12(14)8-9(2)10-4-6-11(7-5-10)13(15)16/h4-8H,3H2,1-2H3/b9-8+
InChIKeyGXKAVJLXZLKIAJ-CMDGGOBGSA-N
XLogP2.56
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 52.56
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(4-nitrophenyl)but-2-enoate?
The IUPAC name of ethyl (E)-3-(4-nitrophenyl)but-2-enoate (CID 6145404) is ethyl (E)-3-(4-nitrophenyl)but-2-enoate.
What is the SMILES notation for ethyl (E)-3-(4-nitrophenyl)but-2-enoate?
The canonical SMILES for ethyl (E)-3-(4-nitrophenyl)but-2-enoate is CCOC(=O)/C=C(\C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (E)-3-(4-nitrophenyl)but-2-enoate?
The InChIKey is GXKAVJLXZLKIAJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H13NO4/c1-3-17-12(14)8-9(2)10-4-6-11(7-5-10)13(15)16/h4-8H,3H2,1-2H3/b9-8+.
What are the key properties of ethyl (E)-3-(4-nitrophenyl)but-2-enoate?
ethyl (E)-3-(4-nitrophenyl)but-2-enoate has a molecular weight of 235.24 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(4-nitrophenyl)but-2-enoate is sourced from PubChem (CID 6145404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).