2-methylpropyl 3-bromo-6-fluoropyridine-2-carboxylate

C10H11BrFNO2 — CID 167520654

IUPAC2-methylpropyl 3-bromo-6-fluoropyridine-2-carboxylate
SMILESCC(C)COC(=O)c1nc(F)ccc1Br
InChIInChI=1S/C10H11BrFNO2/c1-6(2)5-15-10(14)9-7(11)3-4-8(12)13-9/h3-4,6H,5H2,1-2H3
InChIKeyMIHUCSADZJHQLA-UHFFFAOYSA-N
MW276.11 g/mol
LogP2.80
Rot. Bonds3

About 2-methylpropyl 3-bromo-6-fluoropyridine-2-carboxylate

2-methylpropyl 3-bromo-6-fluoropyridine-2-carboxylate (PubChem CID 167520654) has the molecular formula C10H11BrFNO2 and a molecular weight of 276.11 g/mol. Its IUPAC name is 2-methylpropyl 3-bromo-6-fluoropyridine-2-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 3-bromo-6-fluoropyridine-2-carboxylate
PubChem CID167520654
Molecular FormulaC10H11BrFNO2
Molecular Weight276.11 g/mol
Exact Mass275.00
IUPAC Name2-methylpropyl 3-bromo-6-fluoropyridine-2-carboxylate
SMILESCC(C)COC(=O)c1nc(F)ccc1Br
InChIInChI=1S/C10H11BrFNO2/c1-6(2)5-15-10(14)9-7(11)3-4-8(12)13-9/h3-4,6H,5H2,1-2H3
InChIKeyMIHUCSADZJHQLA-UHFFFAOYSA-N
XLogP2.80
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.11
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-methylpropyl 2-amino-4-bromo-3-fluorobenzoate
CID 175637728
bis(2-methylpropyl) 4,5-dibromobenzene-1,2-dicarboxylate
CID 23502142
ethyl 3,6-dibromopyridine-2-carboxylate
CID 46311333
2-methylpropyl 5-fluoro-1H-imidazole-4-carboxylate
CID 167225381
ethyl 3-bromo-6-(formamidomethyl)pyridine-2-carboxylate
CID 122609586
2-methylpropyl 2,6-difluorobenzoate
CID 587969
2-methylpropyl 6-bromopyridine-3-carboxylate
CID 66465142
2-methylpropyl 3-bromo-5-fluorobenzoate
CID 142440915
2-methylpropyl 5-bromo-4-fluoro-2-methylbenzimidazole-1-carboxylate
CID 68777136
3-O-(2-bromo-4-fluorophenyl) 1-O-(2-methylpropyl) benzene-1,3-dicarboxylate
CID 91733577
2-methylpropyl 2,5-difluorobenzoate
CID 74788614
bis(2-methylpropyl) 4-bromo-5-ethylbenzene-1,2-dicarboxylate
CID 23502290

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-bromo-6-fluoropyridine-2-carboxylate?
The IUPAC name of 2-methylpropyl 3-bromo-6-fluoropyridine-2-carboxylate (CID 167520654) is 2-methylpropyl 3-bromo-6-fluoropyridine-2-carboxylate.
What is the SMILES notation for 2-methylpropyl 3-bromo-6-fluoropyridine-2-carboxylate?
The canonical SMILES for 2-methylpropyl 3-bromo-6-fluoropyridine-2-carboxylate is CC(C)COC(=O)c1nc(F)ccc1Br.
What is the InChIKey of 2-methylpropyl 3-bromo-6-fluoropyridine-2-carboxylate?
The InChIKey is MIHUCSADZJHQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrFNO2/c1-6(2)5-15-10(14)9-7(11)3-4-8(12)13-9/h3-4,6H,5H2,1-2H3.
What are the key properties of 2-methylpropyl 3-bromo-6-fluoropyridine-2-carboxylate?
2-methylpropyl 3-bromo-6-fluoropyridine-2-carboxylate has a molecular weight of 276.11 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-bromo-6-fluoropyridine-2-carboxylate is sourced from PubChem (CID 167520654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).