CID 59967644

C13H15N2O4 — CID 59967644

IUPAC—
SMILES[CH2]ON/C(=N\CC(=O)OCC)C(=O)c1ccccc1
InChIInChI=1S/C13H15N2O4/c1-3-19-11(16)9-14-13(15-18-2)12(17)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H,14,15)
InChIKeyLOQDJJQOGCBUHC-UHFFFAOYSA-N
MW263.27 g/mol
LogP1.14
Rot. Bonds6

About CID 59967644

CID 59967644 (PubChem CID 59967644) has the molecular formula C13H15N2O4 and a molecular weight of 263.27 g/mol.

Molecular Properties

Compound NameCID 59967644
PubChem CID59967644
Molecular FormulaC13H15N2O4
Molecular Weight263.27 g/mol
Exact Mass263.10
IUPAC Name—
SMILES[CH2]ON/C(=N\CC(=O)OCC)C(=O)c1ccccc1
InChIInChI=1S/C13H15N2O4/c1-3-19-11(16)9-14-13(15-18-2)12(17)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H,14,15)
InChIKeyLOQDJJQOGCBUHC-UHFFFAOYSA-N
XLogP1.14
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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ethyl 2-oxo-2-phenylacetate
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ethyl 2-[[phenyl(phenyl)methylidene]amino]acetate
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ethyl N-hydroxy-2-oxo-2-phenylethanimidate
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ethyl (Z)-3-phenylpent-3-enoate
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ethyl 2-(1-phenylethenylamino)acetate
CID 142204564
diphenylmethanone;ethyl 2-diazenylacetate
CID 174411163
1,2-diphenylethane-1,2-dione;ethoxyethane
CID 67496620
ethyl 4-methyl-3-phenylpent-3-enoate
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ethyl 3,5-dioxo-5-phenylpentanoate
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Frequently Asked Questions

What is the IUPAC name of CID 59967644?
The IUPAC name of CID 59967644 (CID 59967644) is not available.
What is the SMILES notation for CID 59967644?
The canonical SMILES for CID 59967644 is [CH2]ON/C(=N\CC(=O)OCC)C(=O)c1ccccc1.
What is the InChIKey of CID 59967644?
The InChIKey is LOQDJJQOGCBUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N2O4/c1-3-19-11(16)9-14-13(15-18-2)12(17)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H,14,15).
What are the key properties of CID 59967644?
CID 59967644 has a molecular weight of 263.27 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59967644 is sourced from PubChem (CID 59967644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).