ethyl (2E,4E)-5-nitropenta-2,4-dienoate

C7H9NO4 — CID 13296902

IUPACethyl (2E,4E)-5-nitropenta-2,4-dienoate
SMILESCCOC(=O)/C=C/C=C/[N+](=O)[O-]
InChIInChI=1S/C7H9NO4/c1-2-12-7(9)5-3-4-6-8(10)11/h3-6H,2H2,1H3/b5-3+,6-4+
InChIKeyDLGVAGGUDRWLOD-GGWOSOGESA-N
MW171.15 g/mol
LogP0.90
Rot. Bonds4

About ethyl (2E,4E)-5-nitropenta-2,4-dienoate

ethyl (2E,4E)-5-nitropenta-2,4-dienoate (PubChem CID 13296902) has the molecular formula C7H9NO4 and a molecular weight of 171.15 g/mol. Its IUPAC name is ethyl (2E,4E)-5-nitropenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-5-nitropenta-2,4-dienoate
PubChem CID13296902
Molecular FormulaC7H9NO4
Molecular Weight171.15 g/mol
Exact Mass171.05
IUPAC Nameethyl (2E,4E)-5-nitropenta-2,4-dienoate
SMILESCCOC(=O)/C=C/C=C/[N+](=O)[O-]
InChIInChI=1S/C7H9NO4/c1-2-12-7(9)5-3-4-6-8(10)11/h3-6H,2H2,1H3/b5-3+,6-4+
InChIKeyDLGVAGGUDRWLOD-GGWOSOGESA-N
XLogP0.90
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 50.90
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-5-nitropenta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-5-nitropenta-2,4-dienoate (CID 13296902) is ethyl (2E,4E)-5-nitropenta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-5-nitropenta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-5-nitropenta-2,4-dienoate is CCOC(=O)/C=C/C=C/[N+](=O)[O-].
What is the InChIKey of ethyl (2E,4E)-5-nitropenta-2,4-dienoate?
The InChIKey is DLGVAGGUDRWLOD-GGWOSOGESA-N. The full InChI is InChI=1S/C7H9NO4/c1-2-12-7(9)5-3-4-6-8(10)11/h3-6H,2H2,1H3/b5-3+,6-4+.
What are the key properties of ethyl (2E,4E)-5-nitropenta-2,4-dienoate?
ethyl (2E,4E)-5-nitropenta-2,4-dienoate has a molecular weight of 171.15 g/mol, XLogP of 0.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-5-nitropenta-2,4-dienoate is sourced from PubChem (CID 13296902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).