methyl 3-fluoro-2-methyl-6-(methylaminocarbamoylamino)benzoate

C11H14FN3O3 — CID 90192875

IUPACmethyl 3-fluoro-2-methyl-6-(methylaminocarbamoylamino)benzoate
SMILESCNNC(=O)Nc1ccc(F)c(C)c1C(=O)OC
InChIInChI=1S/C11H14FN3O3/c1-6-7(12)4-5-8(9(6)10(16)18-3)14-11(17)15-13-2/h4-5,13H,1-3H3,(H2,14,15,17)
InChIKeyLARFYMULSODTDT-UHFFFAOYSA-N
MW255.25 g/mol
LogP1.18
Rot. Bonds3

About methyl 3-fluoro-2-methyl-6-(methylaminocarbamoylamino)benzoate

methyl 3-fluoro-2-methyl-6-(methylaminocarbamoylamino)benzoate (PubChem CID 90192875) has the molecular formula C11H14FN3O3 and a molecular weight of 255.25 g/mol. Its IUPAC name is methyl 3-fluoro-2-methyl-6-(methylaminocarbamoylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-2-methyl-6-(methylaminocarbamoylamino)benzoate
PubChem CID90192875
Molecular FormulaC11H14FN3O3
Molecular Weight255.25 g/mol
Exact Mass255.10
IUPAC Namemethyl 3-fluoro-2-methyl-6-(methylaminocarbamoylamino)benzoate
SMILESCNNC(=O)Nc1ccc(F)c(C)c1C(=O)OC
InChIInChI=1S/C11H14FN3O3/c1-6-7(12)4-5-8(9(6)10(16)18-3)14-11(17)15-13-2/h4-5,13H,1-3H3,(H2,14,15,17)
InChIKeyLARFYMULSODTDT-UHFFFAOYSA-N
XLogP1.18
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-2-methyl-6-(methylaminocarbamoylamino)benzoate?
The IUPAC name of methyl 3-fluoro-2-methyl-6-(methylaminocarbamoylamino)benzoate (CID 90192875) is methyl 3-fluoro-2-methyl-6-(methylaminocarbamoylamino)benzoate.
What is the SMILES notation for methyl 3-fluoro-2-methyl-6-(methylaminocarbamoylamino)benzoate?
The canonical SMILES for methyl 3-fluoro-2-methyl-6-(methylaminocarbamoylamino)benzoate is CNNC(=O)Nc1ccc(F)c(C)c1C(=O)OC.
What is the InChIKey of methyl 3-fluoro-2-methyl-6-(methylaminocarbamoylamino)benzoate?
The InChIKey is LARFYMULSODTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3O3/c1-6-7(12)4-5-8(9(6)10(16)18-3)14-11(17)15-13-2/h4-5,13H,1-3H3,(H2,14,15,17).
What are the key properties of methyl 3-fluoro-2-methyl-6-(methylaminocarbamoylamino)benzoate?
methyl 3-fluoro-2-methyl-6-(methylaminocarbamoylamino)benzoate has a molecular weight of 255.25 g/mol, XLogP of 1.18, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-2-methyl-6-(methylaminocarbamoylamino)benzoate is sourced from PubChem (CID 90192875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).