ethyl 3-oxo-2-phenyliminobutanoate

C12H13NO3 — CID 12761518

IUPACethyl 3-oxo-2-phenyliminobutanoate
SMILESCCOC(=O)/C(=N/c1ccccc1)C(C)=O
InChIInChI=1S/C12H13NO3/c1-3-16-12(15)11(9(2)14)13-10-7-5-4-6-8-10/h4-8H,3H2,1-2H3/b13-11+
InChIKeyOFBVHUIPMQLTQN-ACCUITESSA-N
MW219.24 g/mol
LogP1.91
Rot. Bonds4

About ethyl 3-oxo-2-phenyliminobutanoate

ethyl 3-oxo-2-phenyliminobutanoate (PubChem CID 12761518) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is ethyl 3-oxo-2-phenyliminobutanoate.

Molecular Properties

Compound Nameethyl 3-oxo-2-phenyliminobutanoate
PubChem CID12761518
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Nameethyl 3-oxo-2-phenyliminobutanoate
SMILESCCOC(=O)/C(=N/c1ccccc1)C(C)=O
InChIInChI=1S/C12H13NO3/c1-3-16-12(15)11(9(2)14)13-10-7-5-4-6-8-10/h4-8H,3H2,1-2H3/b13-11+
InChIKeyOFBVHUIPMQLTQN-ACCUITESSA-N
XLogP1.91
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl 3-oxo-2-phenyliminobutanoate 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

ethyl 2-phenyliminobutanoate
CID 158237119
ethyl 3,3,3-trifluoro-2-phenyliminopropanoate
CID 15273553
ethyl 3-hydroxy-2-(phenyliminomethyl)but-2-enoate
CID 135534056
ethyl (2E)-2-acetyloxyimino-3-oxobutanoate
CID 5355495
ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-phenyliminobutanoate
CID 169213573
sodium 1-ethoxy-N-phenylmethanimidate
CID 23666386
3-phenyliminobutan-2-one
CID 12823040
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl 2-phenyliminoacetate
CID 7095267
ethyl 3-hydroxy-2-phenylbut-2-enoate
CID 138115443
ethyl 3-hydroxy-2-methyl-3-phenylprop-2-enoate
CID 174429046
acetic acid;diethyl 2-hydroxyiminopropanedioate
CID 6400145

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-2-phenyliminobutanoate?
The IUPAC name of ethyl 3-oxo-2-phenyliminobutanoate (CID 12761518) is ethyl 3-oxo-2-phenyliminobutanoate.
What is the SMILES notation for ethyl 3-oxo-2-phenyliminobutanoate?
The canonical SMILES for ethyl 3-oxo-2-phenyliminobutanoate is CCOC(=O)/C(=N/c1ccccc1)C(C)=O.
What is the InChIKey of ethyl 3-oxo-2-phenyliminobutanoate?
The InChIKey is OFBVHUIPMQLTQN-ACCUITESSA-N. The full InChI is InChI=1S/C12H13NO3/c1-3-16-12(15)11(9(2)14)13-10-7-5-4-6-8-10/h4-8H,3H2,1-2H3/b13-11+.
What are the key properties of ethyl 3-oxo-2-phenyliminobutanoate?
ethyl 3-oxo-2-phenyliminobutanoate has a molecular weight of 219.24 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-2-phenyliminobutanoate is sourced from PubChem (CID 12761518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).