ethyl 2-phenyliminobutanoate

C12H15NO2 — CID 158237119

IUPACethyl 2-phenyliminobutanoate
SMILESCCOC(=O)/C(CC)=N/c1ccccc1
InChIInChI=1S/C12H15NO2/c1-3-11(12(14)15-4-2)13-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3/b13-11+
InChIKeyWKMRONXXWJYOFO-ACCUITESSA-N
MW205.26 g/mol
LogP2.73
Rot. Bonds4

About ethyl 2-phenyliminobutanoate

ethyl 2-phenyliminobutanoate (PubChem CID 158237119) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is ethyl 2-phenyliminobutanoate.

Molecular Properties

Compound Nameethyl 2-phenyliminobutanoate
PubChem CID158237119
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Nameethyl 2-phenyliminobutanoate
SMILESCCOC(=O)/C(CC)=N/c1ccccc1
InChIInChI=1S/C12H15NO2/c1-3-11(12(14)15-4-2)13-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3/b13-11+
InChIKeyWKMRONXXWJYOFO-ACCUITESSA-N
XLogP2.73
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-oxo-2-phenyliminobutanoate
CID 12761518
ethyl 3,3,3-trifluoro-2-phenyliminopropanoate
CID 15273553
ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-phenyliminobutanoate
CID 169213573
sodium 1-ethoxy-N-phenylmethanimidate
CID 23666386
(3-ethoxy-2-methoxyimino-3-oxopropyl)-triphenylphosphanium
CID 53396364
ethyl 3-hydroxy-2-(phenyliminomethyl)but-2-enoate
CID 135534056
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl 2-phenyliminoacetate
CID 7095267
ethyl (2Z,4Z)-2,4-bis(hydroxyimino)-4-phenylbutanoate
CID 139266120
ethyl (2R)-4,4,4-trifluoro-2-methyl-3-phenyliminobutanoate
CID 98115152
diethyl oxalate;N-phenylaniline
CID 174415380
ethyl 3-tert-butylimino-2-(C,N-diphenylcarbonimidoyl)prop-2-enoate
CID 134921737

Frequently Asked Questions

What is the IUPAC name of ethyl 2-phenyliminobutanoate?
The IUPAC name of ethyl 2-phenyliminobutanoate (CID 158237119) is ethyl 2-phenyliminobutanoate.
What is the SMILES notation for ethyl 2-phenyliminobutanoate?
The canonical SMILES for ethyl 2-phenyliminobutanoate is CCOC(=O)/C(CC)=N/c1ccccc1.
What is the InChIKey of ethyl 2-phenyliminobutanoate?
The InChIKey is WKMRONXXWJYOFO-ACCUITESSA-N. The full InChI is InChI=1S/C12H15NO2/c1-3-11(12(14)15-4-2)13-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3/b13-11+.
What are the key properties of ethyl 2-phenyliminobutanoate?
ethyl 2-phenyliminobutanoate has a molecular weight of 205.26 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-phenyliminobutanoate is sourced from PubChem (CID 158237119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).