methyl 5-bromo-6-(dimethylaminomethylideneamino)-3-fluoropyridine-2-carboxylate

C10H11BrFN3O2 — CID 170547629

IUPACmethyl 5-bromo-6-(dimethylaminomethylideneamino)-3-fluoropyridine-2-carboxylate
SMILESCOC(=O)c1nc(N=CN(C)C)c(Br)cc1F
InChIInChI=1S/C10H11BrFN3O2/c1-15(2)5-13-9-6(11)4-7(12)8(14-9)10(16)17-3/h4-5H,1-3H3
InChIKeyZBOIQGBUZSHRRA-UHFFFAOYSA-N
MW304.12 g/mol
LogP1.99
Rot. Bonds3

About methyl 5-bromo-6-(dimethylaminomethylideneamino)-3-fluoropyridine-2-carboxylate

methyl 5-bromo-6-(dimethylaminomethylideneamino)-3-fluoropyridine-2-carboxylate (PubChem CID 170547629) has the molecular formula C10H11BrFN3O2 and a molecular weight of 304.12 g/mol. Its IUPAC name is methyl 5-bromo-6-(dimethylaminomethylideneamino)-3-fluoropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-6-(dimethylaminomethylideneamino)-3-fluoropyridine-2-carboxylate
PubChem CID170547629
Molecular FormulaC10H11BrFN3O2
Molecular Weight304.12 g/mol
Exact Mass303.00
IUPAC Namemethyl 5-bromo-6-(dimethylaminomethylideneamino)-3-fluoropyridine-2-carboxylate
SMILESCOC(=O)c1nc(N=CN(C)C)c(Br)cc1F
InChIInChI=1S/C10H11BrFN3O2/c1-15(2)5-13-9-6(11)4-7(12)8(14-9)10(16)17-3/h4-5H,1-3H3
InChIKeyZBOIQGBUZSHRRA-UHFFFAOYSA-N
XLogP1.99
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.12
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-6-(dimethylaminomethylideneamino)-3-fluoropyridine-2-carboxylate?
The IUPAC name of methyl 5-bromo-6-(dimethylaminomethylideneamino)-3-fluoropyridine-2-carboxylate (CID 170547629) is methyl 5-bromo-6-(dimethylaminomethylideneamino)-3-fluoropyridine-2-carboxylate.
What is the SMILES notation for methyl 5-bromo-6-(dimethylaminomethylideneamino)-3-fluoropyridine-2-carboxylate?
The canonical SMILES for methyl 5-bromo-6-(dimethylaminomethylideneamino)-3-fluoropyridine-2-carboxylate is COC(=O)c1nc(N=CN(C)C)c(Br)cc1F.
What is the InChIKey of methyl 5-bromo-6-(dimethylaminomethylideneamino)-3-fluoropyridine-2-carboxylate?
The InChIKey is ZBOIQGBUZSHRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrFN3O2/c1-15(2)5-13-9-6(11)4-7(12)8(14-9)10(16)17-3/h4-5H,1-3H3.
What are the key properties of methyl 5-bromo-6-(dimethylaminomethylideneamino)-3-fluoropyridine-2-carboxylate?
methyl 5-bromo-6-(dimethylaminomethylideneamino)-3-fluoropyridine-2-carboxylate has a molecular weight of 304.12 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-6-(dimethylaminomethylideneamino)-3-fluoropyridine-2-carboxylate is sourced from PubChem (CID 170547629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).