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

C10H13FN2O2 — CID 129110228

IUPACmethyl 6-[amino(methyl)amino]-3-fluoro-2-methylbenzoate
SMILESCOC(=O)c1c(N(C)N)ccc(F)c1C
InChIInChI=1S/C10H13FN2O2/c1-6-7(11)4-5-8(13(2)12)9(6)10(14)15-3/h4-5H,12H2,1-3H3
InChIKeyQBGRCGFGXGVACE-UHFFFAOYSA-N
MW212.22 g/mol
LogP1.23
Rot. Bonds2

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

methyl 6-[amino(methyl)amino]-3-fluoro-2-methylbenzoate (PubChem CID 129110228) has the molecular formula C10H13FN2O2 and a molecular weight of 212.22 g/mol. Its IUPAC name is methyl 6-[amino(methyl)amino]-3-fluoro-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 6-[amino(methyl)amino]-3-fluoro-2-methylbenzoate
PubChem CID129110228
Molecular FormulaC10H13FN2O2
Molecular Weight212.22 g/mol
Exact Mass212.10
IUPAC Namemethyl 6-[amino(methyl)amino]-3-fluoro-2-methylbenzoate
SMILESCOC(=O)c1c(N(C)N)ccc(F)c1C
InChIInChI=1S/C10H13FN2O2/c1-6-7(11)4-5-8(13(2)12)9(6)10(14)15-3/h4-5H,12H2,1-3H3
InChIKeyQBGRCGFGXGVACE-UHFFFAOYSA-N
XLogP1.23
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.22
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 6-[amino(methyl)amino]-3-fluoro-2-methylbenzoate?
The IUPAC name of methyl 6-[amino(methyl)amino]-3-fluoro-2-methylbenzoate (CID 129110228) is methyl 6-[amino(methyl)amino]-3-fluoro-2-methylbenzoate.
What is the SMILES notation for methyl 6-[amino(methyl)amino]-3-fluoro-2-methylbenzoate?
The canonical SMILES for methyl 6-[amino(methyl)amino]-3-fluoro-2-methylbenzoate is COC(=O)c1c(N(C)N)ccc(F)c1C.
What is the InChIKey of methyl 6-[amino(methyl)amino]-3-fluoro-2-methylbenzoate?
The InChIKey is QBGRCGFGXGVACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2O2/c1-6-7(11)4-5-8(13(2)12)9(6)10(14)15-3/h4-5H,12H2,1-3H3.
What are the key properties of methyl 6-[amino(methyl)amino]-3-fluoro-2-methylbenzoate?
methyl 6-[amino(methyl)amino]-3-fluoro-2-methylbenzoate has a molecular weight of 212.22 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[amino(methyl)amino]-3-fluoro-2-methylbenzoate is sourced from PubChem (CID 129110228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).