[(1-ethoxy-1-oxopropan-2-ylidene)amino] benzoate

C12H13NO4 — CID 131876396

IUPAC[(1-ethoxy-1-oxopropan-2-ylidene)amino] benzoate
SMILESCCOC(=O)C(C)=NOC(=O)c1ccccc1
InChIInChI=1S/C12H13NO4/c1-3-16-11(14)9(2)13-17-12(15)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3
InChIKeyLFJOKBFBKVXTJA-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.78
Rot. Bonds4

About [(1-ethoxy-1-oxopropan-2-ylidene)amino] benzoate

[(1-ethoxy-1-oxopropan-2-ylidene)amino] benzoate (PubChem CID 131876396) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is [(1-ethoxy-1-oxopropan-2-ylidene)amino] benzoate.

Molecular Properties

Compound Name[(1-ethoxy-1-oxopropan-2-ylidene)amino] benzoate
PubChem CID131876396
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name[(1-ethoxy-1-oxopropan-2-ylidene)amino] benzoate
SMILESCCOC(=O)C(C)=NOC(=O)c1ccccc1
InChIInChI=1S/C12H13NO4/c1-3-16-11(14)9(2)13-17-12(15)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3
InChIKeyLFJOKBFBKVXTJA-UHFFFAOYSA-N
XLogP1.78
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-(1-oxo-1-phenylpropan-2-ylidene)amino] benzoate
CID 6537974
CID 158970570
CID 158970570
[(E)-[amino(phenyl)methylidene]amino] benzoate
CID 6149734
ethyl 2-oxo-2-phenylacetate
CID 15349
[(E)-[1-(furan-2-yl)-1-oxopropan-2-ylidene]amino] benzoate
CID 6160023
ethyl 3-hydroxy-2-methyl-3-phenylprop-2-enoate
CID 174429046
ethyl 3-hydroxy-2-phenylbut-2-enoate
CID 138115443
[[amino-[4-(N'-benzoyloxycarbamimidoyl)phenyl]methylidene]amino] benzoate
CID 58767880
chloroethane;ethyl benzoate
CID 91175503
ethyl benzoate;toluene
CID 23150750
ethyl (E)-2-fluoro-3-phenylbut-2-enoate
CID 12705934
ethyl 2,3-diphenylbut-2-enoate
CID 175493323

Frequently Asked Questions

What is the IUPAC name of [(1-ethoxy-1-oxopropan-2-ylidene)amino] benzoate?
The IUPAC name of [(1-ethoxy-1-oxopropan-2-ylidene)amino] benzoate (CID 131876396) is [(1-ethoxy-1-oxopropan-2-ylidene)amino] benzoate.
What is the SMILES notation for [(1-ethoxy-1-oxopropan-2-ylidene)amino] benzoate?
The canonical SMILES for [(1-ethoxy-1-oxopropan-2-ylidene)amino] benzoate is CCOC(=O)C(C)=NOC(=O)c1ccccc1.
What is the InChIKey of [(1-ethoxy-1-oxopropan-2-ylidene)amino] benzoate?
The InChIKey is LFJOKBFBKVXTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-3-16-11(14)9(2)13-17-12(15)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3.
What are the key properties of [(1-ethoxy-1-oxopropan-2-ylidene)amino] benzoate?
[(1-ethoxy-1-oxopropan-2-ylidene)amino] benzoate has a molecular weight of 235.24 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-ethoxy-1-oxopropan-2-ylidene)amino] benzoate is sourced from PubChem (CID 131876396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).