methyl 2-(5-bromo-2-pyridinyl)-2-methylpropanoate

C10H12BrNO2 — CID 57481190

IUPACmethyl 2-(5-bromo-2-pyridinyl)-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1ccc(Br)cn1
InChIInChI=1S/C10H12BrNO2/c1-10(2,9(13)14-3)8-5-4-7(11)6-12-8/h4-6H,1-3H3
InChIKeyXMMLLFLMLQPLAD-UHFFFAOYSA-N
MW258.11 g/mol
LogP2.29
Rot. Bonds2

About methyl 2-(5-bromo-2-pyridinyl)-2-methylpropanoate

methyl 2-(5-bromo-2-pyridinyl)-2-methylpropanoate (PubChem CID 57481190) has the molecular formula C10H12BrNO2 and a molecular weight of 258.11 g/mol. Its IUPAC name is methyl 2-(5-bromo-2-pyridinyl)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-(5-bromo-2-pyridinyl)-2-methylpropanoate
PubChem CID57481190
Molecular FormulaC10H12BrNO2
Molecular Weight258.11 g/mol
Exact Mass257.01
IUPAC Namemethyl 2-(5-bromo-2-pyridinyl)-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1ccc(Br)cn1
InChIInChI=1S/C10H12BrNO2/c1-10(2,9(13)14-3)8-5-4-7(11)6-12-8/h4-6H,1-3H3
InChIKeyXMMLLFLMLQPLAD-UHFFFAOYSA-N
XLogP2.29
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.11
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-bromo-2-pyridinyl)-2-methylpropanoate?
The IUPAC name of methyl 2-(5-bromo-2-pyridinyl)-2-methylpropanoate (CID 57481190) is methyl 2-(5-bromo-2-pyridinyl)-2-methylpropanoate.
What is the SMILES notation for methyl 2-(5-bromo-2-pyridinyl)-2-methylpropanoate?
The canonical SMILES for methyl 2-(5-bromo-2-pyridinyl)-2-methylpropanoate is COC(=O)C(C)(C)c1ccc(Br)cn1.
What is the InChIKey of methyl 2-(5-bromo-2-pyridinyl)-2-methylpropanoate?
The InChIKey is XMMLLFLMLQPLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2/c1-10(2,9(13)14-3)8-5-4-7(11)6-12-8/h4-6H,1-3H3.
What are the key properties of methyl 2-(5-bromo-2-pyridinyl)-2-methylpropanoate?
methyl 2-(5-bromo-2-pyridinyl)-2-methylpropanoate has a molecular weight of 258.11 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-bromo-2-pyridinyl)-2-methylpropanoate is sourced from PubChem (CID 57481190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).