methyl 3-(2,4-dimethoxyphenyl)-2-fluoroazirine-2-carboxylate

C12H12FNO4 — CID 146170222

IUPACmethyl 3-(2,4-dimethoxyphenyl)-2-fluoroazirine-2-carboxylate
SMILESCOC(=O)C1(F)N=C1c1ccc(OC)cc1OC
InChIInChI=1S/C12H12FNO4/c1-16-7-4-5-8(9(6-7)17-2)10-12(13,14-10)11(15)18-3/h4-6H,1-3H3
InChIKeyNBKCYWIOMWCWPL-UHFFFAOYSA-N
MW253.23 g/mol
LogP1.35
Rot. Bonds4

About methyl 3-(2,4-dimethoxyphenyl)-2-fluoroazirine-2-carboxylate

methyl 3-(2,4-dimethoxyphenyl)-2-fluoroazirine-2-carboxylate (PubChem CID 146170222) has the molecular formula C12H12FNO4 and a molecular weight of 253.23 g/mol. Its IUPAC name is methyl 3-(2,4-dimethoxyphenyl)-2-fluoroazirine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,4-dimethoxyphenyl)-2-fluoroazirine-2-carboxylate
PubChem CID146170222
Molecular FormulaC12H12FNO4
Molecular Weight253.23 g/mol
Exact Mass253.08
IUPAC Namemethyl 3-(2,4-dimethoxyphenyl)-2-fluoroazirine-2-carboxylate
SMILESCOC(=O)C1(F)N=C1c1ccc(OC)cc1OC
InChIInChI=1S/C12H12FNO4/c1-16-7-4-5-8(9(6-7)17-2)10-12(13,14-10)11(15)18-3/h4-6H,1-3H3
InChIKeyNBKCYWIOMWCWPL-UHFFFAOYSA-N
XLogP1.35
TPSA57.12 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 ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze methyl 3-(2,4-dimethoxyphenyl)-2-fluoroazirine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,4-dimethoxyphenyl)-2-fluoroazirine-2-carboxylate?
The IUPAC name of methyl 3-(2,4-dimethoxyphenyl)-2-fluoroazirine-2-carboxylate (CID 146170222) is methyl 3-(2,4-dimethoxyphenyl)-2-fluoroazirine-2-carboxylate.
What is the SMILES notation for methyl 3-(2,4-dimethoxyphenyl)-2-fluoroazirine-2-carboxylate?
The canonical SMILES for methyl 3-(2,4-dimethoxyphenyl)-2-fluoroazirine-2-carboxylate is COC(=O)C1(F)N=C1c1ccc(OC)cc1OC.
What is the InChIKey of methyl 3-(2,4-dimethoxyphenyl)-2-fluoroazirine-2-carboxylate?
The InChIKey is NBKCYWIOMWCWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO4/c1-16-7-4-5-8(9(6-7)17-2)10-12(13,14-10)11(15)18-3/h4-6H,1-3H3.
What are the key properties of methyl 3-(2,4-dimethoxyphenyl)-2-fluoroazirine-2-carboxylate?
methyl 3-(2,4-dimethoxyphenyl)-2-fluoroazirine-2-carboxylate has a molecular weight of 253.23 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,4-dimethoxyphenyl)-2-fluoroazirine-2-carboxylate is sourced from PubChem (CID 146170222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).