methyl 2-[(2-fluorophenyl)iminomethyl]-3-oxobutanoate

C12H12FNO3 — CID 91052513

IUPACmethyl 2-[(2-fluorophenyl)iminomethyl]-3-oxobutanoate
SMILESCOC(=O)C(/C=N/c1ccccc1F)C(C)=O
InChIInChI=1S/C12H12FNO3/c1-8(15)9(12(16)17-2)7-14-11-6-4-3-5-10(11)13/h3-7,9H,1-2H3/b14-7+
InChIKeyRZNACKVFJBIXJT-VGOFMYFVSA-N
MW237.23 g/mol
LogP1.91
Rot. Bonds4

About methyl 2-[(2-fluorophenyl)iminomethyl]-3-oxobutanoate

methyl 2-[(2-fluorophenyl)iminomethyl]-3-oxobutanoate (PubChem CID 91052513) has the molecular formula C12H12FNO3 and a molecular weight of 237.23 g/mol. Its IUPAC name is methyl 2-[(2-fluorophenyl)iminomethyl]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-[(2-fluorophenyl)iminomethyl]-3-oxobutanoate
PubChem CID91052513
Molecular FormulaC12H12FNO3
Molecular Weight237.23 g/mol
Exact Mass237.08
IUPAC Namemethyl 2-[(2-fluorophenyl)iminomethyl]-3-oxobutanoate
SMILESCOC(=O)C(/C=N/c1ccccc1F)C(C)=O
InChIInChI=1S/C12H12FNO3/c1-8(15)9(12(16)17-2)7-14-11-6-4-3-5-10(11)13/h3-7,9H,1-2H3/b14-7+
InChIKeyRZNACKVFJBIXJT-VGOFMYFVSA-N
XLogP1.91
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-fluorophenyl)iminomethyl]-3-oxobutanoate?
The IUPAC name of methyl 2-[(2-fluorophenyl)iminomethyl]-3-oxobutanoate (CID 91052513) is methyl 2-[(2-fluorophenyl)iminomethyl]-3-oxobutanoate.
What is the SMILES notation for methyl 2-[(2-fluorophenyl)iminomethyl]-3-oxobutanoate?
The canonical SMILES for methyl 2-[(2-fluorophenyl)iminomethyl]-3-oxobutanoate is COC(=O)C(/C=N/c1ccccc1F)C(C)=O.
What is the InChIKey of methyl 2-[(2-fluorophenyl)iminomethyl]-3-oxobutanoate?
The InChIKey is RZNACKVFJBIXJT-VGOFMYFVSA-N. The full InChI is InChI=1S/C12H12FNO3/c1-8(15)9(12(16)17-2)7-14-11-6-4-3-5-10(11)13/h3-7,9H,1-2H3/b14-7+.
What are the key properties of methyl 2-[(2-fluorophenyl)iminomethyl]-3-oxobutanoate?
methyl 2-[(2-fluorophenyl)iminomethyl]-3-oxobutanoate has a molecular weight of 237.23 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-fluorophenyl)iminomethyl]-3-oxobutanoate is sourced from PubChem (CID 91052513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).