ethyl 2-cyano-3-(4-nitrophenyl)-3-oxopropanoate

C12H10N2O5 — CID 591275

IUPACethyl 2-cyano-3-(4-nitrophenyl)-3-oxopropanoate
SMILESCCOC(=O)C(C#N)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H10N2O5/c1-2-19-12(16)10(7-13)11(15)8-3-5-9(6-4-8)14(17)18/h3-6,10H,2H2,1H3
InChIKeyUKBSTFRRKWGHPS-UHFFFAOYSA-N
MW262.22 g/mol
LogP1.48
Rot. Bonds5

About ethyl 2-cyano-3-(4-nitrophenyl)-3-oxopropanoate

ethyl 2-cyano-3-(4-nitrophenyl)-3-oxopropanoate (PubChem CID 591275) has the molecular formula C12H10N2O5 and a molecular weight of 262.22 g/mol. Its IUPAC name is ethyl 2-cyano-3-(4-nitrophenyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-(4-nitrophenyl)-3-oxopropanoate
PubChem CID591275
Molecular FormulaC12H10N2O5
Molecular Weight262.22 g/mol
Exact Mass262.06
IUPAC Nameethyl 2-cyano-3-(4-nitrophenyl)-3-oxopropanoate
SMILESCCOC(=O)C(C#N)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H10N2O5/c1-2-19-12(16)10(7-13)11(15)8-3-5-9(6-4-8)14(17)18/h3-6,10H,2H2,1H3
InChIKeyUKBSTFRRKWGHPS-UHFFFAOYSA-N
XLogP1.48
TPSA110.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 2-cyano-3-(4-nitrophenyl)-3-oxopropanoate?
The IUPAC name of ethyl 2-cyano-3-(4-nitrophenyl)-3-oxopropanoate (CID 591275) is ethyl 2-cyano-3-(4-nitrophenyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 2-cyano-3-(4-nitrophenyl)-3-oxopropanoate?
The canonical SMILES for ethyl 2-cyano-3-(4-nitrophenyl)-3-oxopropanoate is CCOC(=O)C(C#N)C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 2-cyano-3-(4-nitrophenyl)-3-oxopropanoate?
The InChIKey is UKBSTFRRKWGHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O5/c1-2-19-12(16)10(7-13)11(15)8-3-5-9(6-4-8)14(17)18/h3-6,10H,2H2,1H3.
What are the key properties of ethyl 2-cyano-3-(4-nitrophenyl)-3-oxopropanoate?
ethyl 2-cyano-3-(4-nitrophenyl)-3-oxopropanoate has a molecular weight of 262.22 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-(4-nitrophenyl)-3-oxopropanoate is sourced from PubChem (CID 591275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).