ethyl [(Z)-(1-oxo-1-phenylpropan-2-ylidene)amino] carbonate

C12H13NO4 — CID 5484747

IUPACethyl [(Z)-(1-oxo-1-phenylpropan-2-ylidene)amino] carbonate
SMILESCCOC(=O)O/N=C(/C)C(=O)c1ccccc1
InChIInChI=1S/C12H13NO4/c1-3-16-12(15)17-13-9(2)11(14)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3/b13-9-
InChIKeyYDMWUMUNUXUYKT-LCYFTJDESA-N
MW235.24 g/mol
LogP2.42
Rot. Bonds4

About ethyl [(Z)-(1-oxo-1-phenylpropan-2-ylidene)amino] carbonate

ethyl [(Z)-(1-oxo-1-phenylpropan-2-ylidene)amino] carbonate (PubChem CID 5484747) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is ethyl [(Z)-(1-oxo-1-phenylpropan-2-ylidene)amino] carbonate.

Molecular Properties

Compound Nameethyl [(Z)-(1-oxo-1-phenylpropan-2-ylidene)amino] carbonate
PubChem CID5484747
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Nameethyl [(Z)-(1-oxo-1-phenylpropan-2-ylidene)amino] carbonate
SMILESCCOC(=O)O/N=C(/C)C(=O)c1ccccc1
InChIInChI=1S/C12H13NO4/c1-3-16-12(15)17-13-9(2)11(14)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3/b13-9-
InChIKeyYDMWUMUNUXUYKT-LCYFTJDESA-N
XLogP2.42
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 ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of ethyl [(Z)-(1-oxo-1-phenylpropan-2-ylidene)amino] carbonate?
The IUPAC name of ethyl [(Z)-(1-oxo-1-phenylpropan-2-ylidene)amino] carbonate (CID 5484747) is ethyl [(Z)-(1-oxo-1-phenylpropan-2-ylidene)amino] carbonate.
What is the SMILES notation for ethyl [(Z)-(1-oxo-1-phenylpropan-2-ylidene)amino] carbonate?
The canonical SMILES for ethyl [(Z)-(1-oxo-1-phenylpropan-2-ylidene)amino] carbonate is CCOC(=O)O/N=C(/C)C(=O)c1ccccc1.
What is the InChIKey of ethyl [(Z)-(1-oxo-1-phenylpropan-2-ylidene)amino] carbonate?
The InChIKey is YDMWUMUNUXUYKT-LCYFTJDESA-N. The full InChI is InChI=1S/C12H13NO4/c1-3-16-12(15)17-13-9(2)11(14)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3/b13-9-.
What are the key properties of ethyl [(Z)-(1-oxo-1-phenylpropan-2-ylidene)amino] carbonate?
ethyl [(Z)-(1-oxo-1-phenylpropan-2-ylidene)amino] carbonate has a molecular weight of 235.24 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [(Z)-(1-oxo-1-phenylpropan-2-ylidene)amino] carbonate is sourced from PubChem (CID 5484747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).