ethyl 3-(2-nitrophenyl)-5-oxo-2-(oxomethylidene)pent-4-enoate

C14H11NO6 — CID 154624334

IUPACethyl 3-(2-nitrophenyl)-5-oxo-2-(oxomethylidene)pent-4-enoate
SMILESCCOC(=O)C(=C=O)C(C=C=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H11NO6/c1-2-21-14(18)12(9-17)10(7-8-16)11-5-3-4-6-13(11)15(19)20/h3-7,10H,2H2,1H3
InChIKeyZSODLCZJFLJFJY-UHFFFAOYSA-N
MW289.24 g/mol
LogP1.39
Rot. Bonds6

About ethyl 3-(2-nitrophenyl)-5-oxo-2-(oxomethylidene)pent-4-enoate

ethyl 3-(2-nitrophenyl)-5-oxo-2-(oxomethylidene)pent-4-enoate (PubChem CID 154624334) has the molecular formula C14H11NO6 and a molecular weight of 289.24 g/mol. Its IUPAC name is ethyl 3-(2-nitrophenyl)-5-oxo-2-(oxomethylidene)pent-4-enoate.

Molecular Properties

Compound Nameethyl 3-(2-nitrophenyl)-5-oxo-2-(oxomethylidene)pent-4-enoate
PubChem CID154624334
Molecular FormulaC14H11NO6
Molecular Weight289.24 g/mol
Exact Mass289.06
IUPAC Nameethyl 3-(2-nitrophenyl)-5-oxo-2-(oxomethylidene)pent-4-enoate
SMILESCCOC(=O)C(=C=O)C(C=C=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H11NO6/c1-2-21-14(18)12(9-17)10(7-8-16)11-5-3-4-6-13(11)15(19)20/h3-7,10H,2H2,1H3
InChIKeyZSODLCZJFLJFJY-UHFFFAOYSA-N
XLogP1.39
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}, {'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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Related Compounds

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ethyl 2-chloro-2-(2-nitrophenyl)acetate
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CID 121222967

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-nitrophenyl)-5-oxo-2-(oxomethylidene)pent-4-enoate?
The IUPAC name of ethyl 3-(2-nitrophenyl)-5-oxo-2-(oxomethylidene)pent-4-enoate (CID 154624334) is ethyl 3-(2-nitrophenyl)-5-oxo-2-(oxomethylidene)pent-4-enoate.
What is the SMILES notation for ethyl 3-(2-nitrophenyl)-5-oxo-2-(oxomethylidene)pent-4-enoate?
The canonical SMILES for ethyl 3-(2-nitrophenyl)-5-oxo-2-(oxomethylidene)pent-4-enoate is CCOC(=O)C(=C=O)C(C=C=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl 3-(2-nitrophenyl)-5-oxo-2-(oxomethylidene)pent-4-enoate?
The InChIKey is ZSODLCZJFLJFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO6/c1-2-21-14(18)12(9-17)10(7-8-16)11-5-3-4-6-13(11)15(19)20/h3-7,10H,2H2,1H3.
What are the key properties of ethyl 3-(2-nitrophenyl)-5-oxo-2-(oxomethylidene)pent-4-enoate?
ethyl 3-(2-nitrophenyl)-5-oxo-2-(oxomethylidene)pent-4-enoate has a molecular weight of 289.24 g/mol, XLogP of 1.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-nitrophenyl)-5-oxo-2-(oxomethylidene)pent-4-enoate is sourced from PubChem (CID 154624334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).