ethyl 2-cyano-2,3,3-trimethyl-4-(4-nitrophenyl)-4-oxobutanoate

C16H18N2O5 — CID 10381184

IUPACethyl 2-cyano-2,3,3-trimethyl-4-(4-nitrophenyl)-4-oxobutanoate
SMILESCCOC(=O)C(C)(C#N)C(C)(C)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H18N2O5/c1-5-23-14(20)16(4,10-17)15(2,3)13(19)11-6-8-12(9-7-11)18(21)22/h6-9H,5H2,1-4H3
InChIKeyXPMUTBQVXHJYEF-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.90
Rot. Bonds6

About ethyl 2-cyano-2,3,3-trimethyl-4-(4-nitrophenyl)-4-oxobutanoate

ethyl 2-cyano-2,3,3-trimethyl-4-(4-nitrophenyl)-4-oxobutanoate (PubChem CID 10381184) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is ethyl 2-cyano-2,3,3-trimethyl-4-(4-nitrophenyl)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-cyano-2,3,3-trimethyl-4-(4-nitrophenyl)-4-oxobutanoate
PubChem CID10381184
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Nameethyl 2-cyano-2,3,3-trimethyl-4-(4-nitrophenyl)-4-oxobutanoate
SMILESCCOC(=O)C(C)(C#N)C(C)(C)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H18N2O5/c1-5-23-14(20)16(4,10-17)15(2,3)13(19)11-6-8-12(9-7-11)18(21)22/h6-9H,5H2,1-4H3
InChIKeyXPMUTBQVXHJYEF-UHFFFAOYSA-N
XLogP2.90
TPSA110.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-cyano-2,3,3-trimethyl-4-(4-nitrophenyl)-4-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

2-chloro-2-ethylsulfonyl-1-(4-nitrophenyl)propan-1-one
CID 102549766
[ethoxy-(4-nitrophenyl)methylidene]azanium
CID 140653146
ethyl 4-nitro-N-(3-oxobutanoyl)benzenecarboximidate
CID 54129432
ethyl 5-(4-chlorophenyl)-2-methyl-2-(4-nitrophenyl)-5-oxopentanoate
CID 10548399
ethyl 2-cyano-2-(3-cyano-4-nitrophenyl)propanoate
CID 104572259
ethyl 2-amino-2-methyl-3-(3-nitrophenyl)-3-oxopropanoate
CID 57199121
2-bromo-2-ethylsulfonyl-1-(4-nitrophenyl)butan-1-one
CID 102549925
ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
CID 619973
diethyl 2-[2-(4-nitrophenyl)ethyl]-2-propylpropanedioate
CID 10498116
ethyl (3R)-3-amino-2,2-difluoro-3-(4-nitrophenyl)propanoate
CID 171238892
ethyl 2-cyano-2-[(2-nitrophenyl)methyl]butanoate
CID 24834676
bis(ethyl 2-methyl-2-(4-nitrophenyl)propanoate);ethyl 2-(4-nitrophenyl)acetate;methanol
CID 161288972

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2,3,3-trimethyl-4-(4-nitrophenyl)-4-oxobutanoate?
The IUPAC name of ethyl 2-cyano-2,3,3-trimethyl-4-(4-nitrophenyl)-4-oxobutanoate (CID 10381184) is ethyl 2-cyano-2,3,3-trimethyl-4-(4-nitrophenyl)-4-oxobutanoate.
What is the SMILES notation for ethyl 2-cyano-2,3,3-trimethyl-4-(4-nitrophenyl)-4-oxobutanoate?
The canonical SMILES for ethyl 2-cyano-2,3,3-trimethyl-4-(4-nitrophenyl)-4-oxobutanoate is CCOC(=O)C(C)(C#N)C(C)(C)C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 2-cyano-2,3,3-trimethyl-4-(4-nitrophenyl)-4-oxobutanoate?
The InChIKey is XPMUTBQVXHJYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5/c1-5-23-14(20)16(4,10-17)15(2,3)13(19)11-6-8-12(9-7-11)18(21)22/h6-9H,5H2,1-4H3.
What are the key properties of ethyl 2-cyano-2,3,3-trimethyl-4-(4-nitrophenyl)-4-oxobutanoate?
ethyl 2-cyano-2,3,3-trimethyl-4-(4-nitrophenyl)-4-oxobutanoate has a molecular weight of 318.33 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2,3,3-trimethyl-4-(4-nitrophenyl)-4-oxobutanoate is sourced from PubChem (CID 10381184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).