4-[(2Z)-2-(ethoxymethylidene)-3-oxobutanoyl]-3-nitrobenzonitrile

C14H12N2O5 — CID 67601424

IUPAC4-[(2Z)-2-(ethoxymethylidene)-3-oxobutanoyl]-3-nitrobenzonitrile
SMILESCCO/C=C(/C(C)=O)C(=O)c1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12N2O5/c1-3-21-8-12(9(2)17)14(18)11-5-4-10(7-15)6-13(11)16(19)20/h4-6,8H,3H2,1-2H3/b12-8-
InChIKeyFQLVNVXFQPYIII-WQLSENKSSA-N
MW288.26 g/mol
LogP2.16
Rot. Bonds6

About 4-[(2Z)-2-(ethoxymethylidene)-3-oxobutanoyl]-3-nitrobenzonitrile

4-[(2Z)-2-(ethoxymethylidene)-3-oxobutanoyl]-3-nitrobenzonitrile (PubChem CID 67601424) has the molecular formula C14H12N2O5 and a molecular weight of 288.26 g/mol. Its IUPAC name is 4-[(2Z)-2-(ethoxymethylidene)-3-oxobutanoyl]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[(2Z)-2-(ethoxymethylidene)-3-oxobutanoyl]-3-nitrobenzonitrile
PubChem CID67601424
Molecular FormulaC14H12N2O5
Molecular Weight288.26 g/mol
Exact Mass288.07
IUPAC Name4-[(2Z)-2-(ethoxymethylidene)-3-oxobutanoyl]-3-nitrobenzonitrile
SMILESCCO/C=C(/C(C)=O)C(=O)c1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12N2O5/c1-3-21-8-12(9(2)17)14(18)11-5-4-10(7-15)6-13(11)16(19)20/h4-6,8H,3H2,1-2H3/b12-8-
InChIKeyFQLVNVXFQPYIII-WQLSENKSSA-N
XLogP2.16
TPSA110.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2Z)-2-(ethoxymethylidene)-3-oxobutanoyl]-3-nitrobenzonitrile?
The IUPAC name of 4-[(2Z)-2-(ethoxymethylidene)-3-oxobutanoyl]-3-nitrobenzonitrile (CID 67601424) is 4-[(2Z)-2-(ethoxymethylidene)-3-oxobutanoyl]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[(2Z)-2-(ethoxymethylidene)-3-oxobutanoyl]-3-nitrobenzonitrile?
The canonical SMILES for 4-[(2Z)-2-(ethoxymethylidene)-3-oxobutanoyl]-3-nitrobenzonitrile is CCO/C=C(/C(C)=O)C(=O)c1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(2Z)-2-(ethoxymethylidene)-3-oxobutanoyl]-3-nitrobenzonitrile?
The InChIKey is FQLVNVXFQPYIII-WQLSENKSSA-N. The full InChI is InChI=1S/C14H12N2O5/c1-3-21-8-12(9(2)17)14(18)11-5-4-10(7-15)6-13(11)16(19)20/h4-6,8H,3H2,1-2H3/b12-8-.
What are the key properties of 4-[(2Z)-2-(ethoxymethylidene)-3-oxobutanoyl]-3-nitrobenzonitrile?
4-[(2Z)-2-(ethoxymethylidene)-3-oxobutanoyl]-3-nitrobenzonitrile has a molecular weight of 288.26 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2Z)-2-(ethoxymethylidene)-3-oxobutanoyl]-3-nitrobenzonitrile is sourced from PubChem (CID 67601424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).