methyl 5-bromo-2-propan-2-yloxypyridine-4-carboxylate

C10H12BrNO3 — CID 86723769

IUPACmethyl 5-bromo-2-propan-2-yloxypyridine-4-carboxylate
SMILESCOC(=O)c1cc(OC(C)C)ncc1Br
InChIInChI=1S/C10H12BrNO3/c1-6(2)15-9-4-7(10(13)14-3)8(11)5-12-9/h4-6H,1-3H3
InChIKeyCBSIRQHMMHGCLB-UHFFFAOYSA-N
MW274.11 g/mol
LogP2.42
Rot. Bonds3

About methyl 5-bromo-2-propan-2-yloxypyridine-4-carboxylate

methyl 5-bromo-2-propan-2-yloxypyridine-4-carboxylate (PubChem CID 86723769) has the molecular formula C10H12BrNO3 and a molecular weight of 274.11 g/mol. Its IUPAC name is methyl 5-bromo-2-propan-2-yloxypyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2-propan-2-yloxypyridine-4-carboxylate
PubChem CID86723769
Molecular FormulaC10H12BrNO3
Molecular Weight274.11 g/mol
Exact Mass273.00
IUPAC Namemethyl 5-bromo-2-propan-2-yloxypyridine-4-carboxylate
SMILESCOC(=O)c1cc(OC(C)C)ncc1Br
InChIInChI=1S/C10H12BrNO3/c1-6(2)15-9-4-7(10(13)14-3)8(11)5-12-9/h4-6H,1-3H3
InChIKeyCBSIRQHMMHGCLB-UHFFFAOYSA-N
XLogP2.42
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.11
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-propan-2-yloxypyridine-4-carboxylate?
The IUPAC name of methyl 5-bromo-2-propan-2-yloxypyridine-4-carboxylate (CID 86723769) is methyl 5-bromo-2-propan-2-yloxypyridine-4-carboxylate.
What is the SMILES notation for methyl 5-bromo-2-propan-2-yloxypyridine-4-carboxylate?
The canonical SMILES for methyl 5-bromo-2-propan-2-yloxypyridine-4-carboxylate is COC(=O)c1cc(OC(C)C)ncc1Br.
What is the InChIKey of methyl 5-bromo-2-propan-2-yloxypyridine-4-carboxylate?
The InChIKey is CBSIRQHMMHGCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO3/c1-6(2)15-9-4-7(10(13)14-3)8(11)5-12-9/h4-6H,1-3H3.
What are the key properties of methyl 5-bromo-2-propan-2-yloxypyridine-4-carboxylate?
methyl 5-bromo-2-propan-2-yloxypyridine-4-carboxylate has a molecular weight of 274.11 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-propan-2-yloxypyridine-4-carboxylate is sourced from PubChem (CID 86723769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).