methyl 2-[[amino(methyl)carbamoyl]amino]-3-fluoro-6-methylbenzoate

C11H14FN3O3 — CID 90192872

IUPACmethyl 2-[[amino(methyl)carbamoyl]amino]-3-fluoro-6-methylbenzoate
SMILESCOC(=O)c1c(C)ccc(F)c1NC(=O)N(C)N
InChIInChI=1S/C11H14FN3O3/c1-6-4-5-7(12)9(8(6)10(16)18-3)14-11(17)15(2)13/h4-5H,13H2,1-3H3,(H,14,17)
InChIKeyFDXYGZXJFYYHAB-UHFFFAOYSA-N
MW255.25 g/mol
LogP1.26
Rot. Bonds2

About methyl 2-[[amino(methyl)carbamoyl]amino]-3-fluoro-6-methylbenzoate

methyl 2-[[amino(methyl)carbamoyl]amino]-3-fluoro-6-methylbenzoate (PubChem CID 90192872) has the molecular formula C11H14FN3O3 and a molecular weight of 255.25 g/mol. Its IUPAC name is methyl 2-[[amino(methyl)carbamoyl]amino]-3-fluoro-6-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[[amino(methyl)carbamoyl]amino]-3-fluoro-6-methylbenzoate
PubChem CID90192872
Molecular FormulaC11H14FN3O3
Molecular Weight255.25 g/mol
Exact Mass255.10
IUPAC Namemethyl 2-[[amino(methyl)carbamoyl]amino]-3-fluoro-6-methylbenzoate
SMILESCOC(=O)c1c(C)ccc(F)c1NC(=O)N(C)N
InChIInChI=1S/C11H14FN3O3/c1-6-4-5-7(12)9(8(6)10(16)18-3)14-11(17)15(2)13/h4-5H,13H2,1-3H3,(H,14,17)
InChIKeyFDXYGZXJFYYHAB-UHFFFAOYSA-N
XLogP1.26
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[amino(methyl)carbamoyl]amino]-3-fluoro-6-methylbenzoate?
The IUPAC name of methyl 2-[[amino(methyl)carbamoyl]amino]-3-fluoro-6-methylbenzoate (CID 90192872) is methyl 2-[[amino(methyl)carbamoyl]amino]-3-fluoro-6-methylbenzoate.
What is the SMILES notation for methyl 2-[[amino(methyl)carbamoyl]amino]-3-fluoro-6-methylbenzoate?
The canonical SMILES for methyl 2-[[amino(methyl)carbamoyl]amino]-3-fluoro-6-methylbenzoate is COC(=O)c1c(C)ccc(F)c1NC(=O)N(C)N.
What is the InChIKey of methyl 2-[[amino(methyl)carbamoyl]amino]-3-fluoro-6-methylbenzoate?
The InChIKey is FDXYGZXJFYYHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3O3/c1-6-4-5-7(12)9(8(6)10(16)18-3)14-11(17)15(2)13/h4-5H,13H2,1-3H3,(H,14,17).
What are the key properties of methyl 2-[[amino(methyl)carbamoyl]amino]-3-fluoro-6-methylbenzoate?
methyl 2-[[amino(methyl)carbamoyl]amino]-3-fluoro-6-methylbenzoate has a molecular weight of 255.25 g/mol, XLogP of 1.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[amino(methyl)carbamoyl]amino]-3-fluoro-6-methylbenzoate is sourced from PubChem (CID 90192872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).