benzonitrile;ethyl 3-oxobutanoate

C13H15NO3 — CID 174248493

IUPACbenzonitrile;ethyl 3-oxobutanoate
SMILESCCOC(=O)CC(C)=O.N#Cc1ccccc1
InChIInChI=1S/C7H5N.C6H10O3/c8-6-7-4-2-1-3-5-7;1-3-9-6(8)4-5(2)7/h1-5H;3-4H2,1-2H3
InChIKeyPUEBIAUVZCAXAE-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.09
Rot. Bonds3

About benzonitrile;ethyl 3-oxobutanoate

benzonitrile;ethyl 3-oxobutanoate (PubChem CID 174248493) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is benzonitrile;ethyl 3-oxobutanoate.

Molecular Properties

Compound Namebenzonitrile;ethyl 3-oxobutanoate
PubChem CID174248493
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Namebenzonitrile;ethyl 3-oxobutanoate
SMILESCCOC(=O)CC(C)=O.N#Cc1ccccc1
InChIInChI=1S/C7H5N.C6H10O3/c8-6-7-4-2-1-3-5-7;1-3-9-6(8)4-5(2)7/h1-5H;3-4H2,1-2H3
InChIKeyPUEBIAUVZCAXAE-UHFFFAOYSA-N
XLogP2.09
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze benzonitrile;ethyl 3-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzonitrile;ethyl acetate;hydrate
CID 174550045
benzene;ethyl 3-oxobutanoate
CID 142838221
ethyl 3-oxobutanoate;molecular nitrogen
CID 174817830
Tris(ethylacetoacetato)aluminium
CID 6333145
chromium(2+);ethyl 3-oxobutanoate
CID 19859999
bis(ethyl 3-oxobutanoate);methane
CID 161351489
ethyl 3-oxobutanoate;λ2-stannane
CID 175443990
cobalt;ethyl 3-oxobutanoate
CID 87182205
silver ethyl 3-oxobutanoate
CID 158624543
ethyl 4,4-dicyano-3-phenylbut-3-enoate
CID 10514187
benzyl benzoate;ethyl 3-oxobutanoate
CID 174984121
ethyl 3-oxobutanoate;1-phenylethyl acetate
CID 159161470

Frequently Asked Questions

What is the IUPAC name of benzonitrile;ethyl 3-oxobutanoate?
The IUPAC name of benzonitrile;ethyl 3-oxobutanoate (CID 174248493) is benzonitrile;ethyl 3-oxobutanoate.
What is the SMILES notation for benzonitrile;ethyl 3-oxobutanoate?
The canonical SMILES for benzonitrile;ethyl 3-oxobutanoate is CCOC(=O)CC(C)=O.N#Cc1ccccc1.
What is the InChIKey of benzonitrile;ethyl 3-oxobutanoate?
The InChIKey is PUEBIAUVZCAXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N.C6H10O3/c8-6-7-4-2-1-3-5-7;1-3-9-6(8)4-5(2)7/h1-5H;3-4H2,1-2H3.
What are the key properties of benzonitrile;ethyl 3-oxobutanoate?
benzonitrile;ethyl 3-oxobutanoate has a molecular weight of 233.27 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzonitrile;ethyl 3-oxobutanoate is sourced from PubChem (CID 174248493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).