dimethyl 2-(2-fluorophenyl)iminobutanedioate

C12H12FNO4 — CID 123352869

IUPACdimethyl 2-(2-fluorophenyl)iminobutanedioate
SMILESCOC(=O)C/C(=N\c1ccccc1F)C(=O)OC
InChIInChI=1S/C12H12FNO4/c1-17-11(15)7-10(12(16)18-2)14-9-6-4-3-5-8(9)13/h3-6H,7H2,1-2H3/b14-10+
InChIKeyKENIXYAIVJHNOI-GXDHUFHOSA-N
MW253.23 g/mol
LogP1.63
Rot. Bonds4

About dimethyl 2-(2-fluorophenyl)iminobutanedioate

dimethyl 2-(2-fluorophenyl)iminobutanedioate (PubChem CID 123352869) has the molecular formula C12H12FNO4 and a molecular weight of 253.23 g/mol. Its IUPAC name is dimethyl 2-(2-fluorophenyl)iminobutanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-fluorophenyl)iminobutanedioate
PubChem CID123352869
Molecular FormulaC12H12FNO4
Molecular Weight253.23 g/mol
Exact Mass253.08
IUPAC Namedimethyl 2-(2-fluorophenyl)iminobutanedioate
SMILESCOC(=O)C/C(=N\c1ccccc1F)C(=O)OC
InChIInChI=1S/C12H12FNO4/c1-17-11(15)7-10(12(16)18-2)14-9-6-4-3-5-8(9)13/h3-6H,7H2,1-2H3/b14-10+
InChIKeyKENIXYAIVJHNOI-GXDHUFHOSA-N
XLogP1.63
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.23
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 dimethyl 2-(2-fluorophenyl)iminobutanedioate?
The IUPAC name of dimethyl 2-(2-fluorophenyl)iminobutanedioate (CID 123352869) is dimethyl 2-(2-fluorophenyl)iminobutanedioate.
What is the SMILES notation for dimethyl 2-(2-fluorophenyl)iminobutanedioate?
The canonical SMILES for dimethyl 2-(2-fluorophenyl)iminobutanedioate is COC(=O)C/C(=N\c1ccccc1F)C(=O)OC.
What is the InChIKey of dimethyl 2-(2-fluorophenyl)iminobutanedioate?
The InChIKey is KENIXYAIVJHNOI-GXDHUFHOSA-N. The full InChI is InChI=1S/C12H12FNO4/c1-17-11(15)7-10(12(16)18-2)14-9-6-4-3-5-8(9)13/h3-6H,7H2,1-2H3/b14-10+.
What are the key properties of dimethyl 2-(2-fluorophenyl)iminobutanedioate?
dimethyl 2-(2-fluorophenyl)iminobutanedioate has a molecular weight of 253.23 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-fluorophenyl)iminobutanedioate is sourced from PubChem (CID 123352869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).