[(1-oxo-1-phenylpropan-2-ylidene)amino] propanoate

C12H13NO3 — CID 58599131

IUPAC[(1-oxo-1-phenylpropan-2-ylidene)amino] propanoate
SMILESCCC(=O)ON=C(C)C(=O)c1ccccc1
InChIInChI=1S/C12H13NO3/c1-3-11(14)16-13-9(2)12(15)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3
InChIKeyIECPDSPSANLBNX-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.20
Rot. Bonds4

About [(1-oxo-1-phenylpropan-2-ylidene)amino] propanoate

[(1-oxo-1-phenylpropan-2-ylidene)amino] propanoate (PubChem CID 58599131) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is [(1-oxo-1-phenylpropan-2-ylidene)amino] propanoate.

Molecular Properties

Compound Name[(1-oxo-1-phenylpropan-2-ylidene)amino] propanoate
PubChem CID58599131
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name[(1-oxo-1-phenylpropan-2-ylidene)amino] propanoate
SMILESCCC(=O)ON=C(C)C(=O)c1ccccc1
InChIInChI=1S/C12H13NO3/c1-3-11(14)16-13-9(2)12(15)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3
InChIKeyIECPDSPSANLBNX-UHFFFAOYSA-N
XLogP2.20
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 ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [(1-oxo-1-phenylpropan-2-ylidene)amino] propanoate?
The IUPAC name of [(1-oxo-1-phenylpropan-2-ylidene)amino] propanoate (CID 58599131) is [(1-oxo-1-phenylpropan-2-ylidene)amino] propanoate.
What is the SMILES notation for [(1-oxo-1-phenylpropan-2-ylidene)amino] propanoate?
The canonical SMILES for [(1-oxo-1-phenylpropan-2-ylidene)amino] propanoate is CCC(=O)ON=C(C)C(=O)c1ccccc1.
What is the InChIKey of [(1-oxo-1-phenylpropan-2-ylidene)amino] propanoate?
The InChIKey is IECPDSPSANLBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-3-11(14)16-13-9(2)12(15)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3.
What are the key properties of [(1-oxo-1-phenylpropan-2-ylidene)amino] propanoate?
[(1-oxo-1-phenylpropan-2-ylidene)amino] propanoate has a molecular weight of 219.24 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-oxo-1-phenylpropan-2-ylidene)amino] propanoate is sourced from PubChem (CID 58599131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).