methyl 3-fluoro-2-(isocyanomethyl)-4,5-dimethoxy-6-methylbenzoate

C13H14FNO4 — CID 177299570

IUPACmethyl 3-fluoro-2-(isocyanomethyl)-4,5-dimethoxy-6-methylbenzoate
SMILES[C-]#[N+]Cc1c(F)c(OC)c(OC)c(C)c1C(=O)OC
InChIInChI=1S/C13H14FNO4/c1-7-9(13(16)19-5)8(6-15-2)10(14)12(18-4)11(7)17-3/h6H2,1,3-5H3
InChIKeyBQYXDSUFXVIBPU-UHFFFAOYSA-N
MW267.26 g/mol
LogP2.36
Rot. Bonds4

About methyl 3-fluoro-2-(isocyanomethyl)-4,5-dimethoxy-6-methylbenzoate

methyl 3-fluoro-2-(isocyanomethyl)-4,5-dimethoxy-6-methylbenzoate (PubChem CID 177299570) has the molecular formula C13H14FNO4 and a molecular weight of 267.26 g/mol. Its IUPAC name is methyl 3-fluoro-2-(isocyanomethyl)-4,5-dimethoxy-6-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-2-(isocyanomethyl)-4,5-dimethoxy-6-methylbenzoate
PubChem CID177299570
Molecular FormulaC13H14FNO4
Molecular Weight267.26 g/mol
Exact Mass267.09
IUPAC Namemethyl 3-fluoro-2-(isocyanomethyl)-4,5-dimethoxy-6-methylbenzoate
SMILES[C-]#[N+]Cc1c(F)c(OC)c(OC)c(C)c1C(=O)OC
InChIInChI=1S/C13H14FNO4/c1-7-9(13(16)19-5)8(6-15-2)10(14)12(18-4)11(7)17-3/h6H2,1,3-5H3
InChIKeyBQYXDSUFXVIBPU-UHFFFAOYSA-N
XLogP2.36
TPSA49.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-2-(isocyanomethyl)-4,5-dimethoxy-6-methylbenzoate?
The IUPAC name of methyl 3-fluoro-2-(isocyanomethyl)-4,5-dimethoxy-6-methylbenzoate (CID 177299570) is methyl 3-fluoro-2-(isocyanomethyl)-4,5-dimethoxy-6-methylbenzoate.
What is the SMILES notation for methyl 3-fluoro-2-(isocyanomethyl)-4,5-dimethoxy-6-methylbenzoate?
The canonical SMILES for methyl 3-fluoro-2-(isocyanomethyl)-4,5-dimethoxy-6-methylbenzoate is [C-]#[N+]Cc1c(F)c(OC)c(OC)c(C)c1C(=O)OC.
What is the InChIKey of methyl 3-fluoro-2-(isocyanomethyl)-4,5-dimethoxy-6-methylbenzoate?
The InChIKey is BQYXDSUFXVIBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO4/c1-7-9(13(16)19-5)8(6-15-2)10(14)12(18-4)11(7)17-3/h6H2,1,3-5H3.
What are the key properties of methyl 3-fluoro-2-(isocyanomethyl)-4,5-dimethoxy-6-methylbenzoate?
methyl 3-fluoro-2-(isocyanomethyl)-4,5-dimethoxy-6-methylbenzoate has a molecular weight of 267.26 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-2-(isocyanomethyl)-4,5-dimethoxy-6-methylbenzoate is sourced from PubChem (CID 177299570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).