2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]acetic acid

C15H15NO4 — CID 135438944

IUPAC2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]acetic acid
SMILESO=C(O)C/N=C/C1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C15H15NO4/c17-13-6-11(10-4-2-1-3-5-10)7-14(18)12(13)8-16-9-15(19)20/h1-5,8,11,17H,6-7,9H2,(H,19,20)/b16-8+
InChIKeyOQJGLXABEVJFDI-LZYBPNLTSA-N
MW273.29 g/mol
LogP2.10
Rot. Bonds4

About 2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]acetic acid

2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]acetic acid (PubChem CID 135438944) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is 2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]acetic acid.

Molecular Properties

Compound Name2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]acetic acid
PubChem CID135438944
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]acetic acid
SMILESO=C(O)C/N=C/C1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C15H15NO4/c17-13-6-11(10-4-2-1-3-5-10)7-14(18)12(13)8-16-9-15(19)20/h1-5,8,11,17H,6-7,9H2,(H,19,20)/b16-8+
InChIKeyOQJGLXABEVJFDI-LZYBPNLTSA-N
XLogP2.10
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]acetic acid?
The IUPAC name of 2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]acetic acid (CID 135438944) is 2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]acetic acid.
What is the SMILES notation for 2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]acetic acid?
The canonical SMILES for 2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]acetic acid is O=C(O)C/N=C/C1=C(O)CC(c2ccccc2)CC1=O.
What is the InChIKey of 2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]acetic acid?
The InChIKey is OQJGLXABEVJFDI-LZYBPNLTSA-N. The full InChI is InChI=1S/C15H15NO4/c17-13-6-11(10-4-2-1-3-5-10)7-14(18)12(13)8-16-9-15(19)20/h1-5,8,11,17H,6-7,9H2,(H,19,20)/b16-8+.
What are the key properties of 2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]acetic acid?
2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]acetic acid has a molecular weight of 273.29 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]acetic acid is sourced from PubChem (CID 135438944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).