methyl 2-(3-bromo-2-pyridinyl)acetate

C8H8BrNO2 — CID 57415880

IUPACmethyl 2-(3-bromo-2-pyridinyl)acetate
SMILESCOC(=O)Cc1ncccc1Br
InChIInChI=1S/C8H8BrNO2/c1-12-8(11)5-7-6(9)3-2-4-10-7/h2-4H,5H2,1H3
InChIKeyKCXIUMHZGOAWOW-UHFFFAOYSA-N
MW230.06 g/mol
LogP1.56
Rot. Bonds2

About methyl 2-(3-bromo-2-pyridinyl)acetate

methyl 2-(3-bromo-2-pyridinyl)acetate (PubChem CID 57415880) has the molecular formula C8H8BrNO2 and a molecular weight of 230.06 g/mol. Its IUPAC name is methyl 2-(3-bromo-2-pyridinyl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-bromo-2-pyridinyl)acetate
PubChem CID57415880
Molecular FormulaC8H8BrNO2
Molecular Weight230.06 g/mol
Exact Mass228.97
IUPAC Namemethyl 2-(3-bromo-2-pyridinyl)acetate
SMILESCOC(=O)Cc1ncccc1Br
InChIInChI=1S/C8H8BrNO2/c1-12-8(11)5-7-6(9)3-2-4-10-7/h2-4H,5H2,1H3
InChIKeyKCXIUMHZGOAWOW-UHFFFAOYSA-N
XLogP1.56
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.06
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromo-2-pyridinyl)acetate?
The IUPAC name of methyl 2-(3-bromo-2-pyridinyl)acetate (CID 57415880) is methyl 2-(3-bromo-2-pyridinyl)acetate.
What is the SMILES notation for methyl 2-(3-bromo-2-pyridinyl)acetate?
The canonical SMILES for methyl 2-(3-bromo-2-pyridinyl)acetate is COC(=O)Cc1ncccc1Br.
What is the InChIKey of methyl 2-(3-bromo-2-pyridinyl)acetate?
The InChIKey is KCXIUMHZGOAWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO2/c1-12-8(11)5-7-6(9)3-2-4-10-7/h2-4H,5H2,1H3.
What are the key properties of methyl 2-(3-bromo-2-pyridinyl)acetate?
methyl 2-(3-bromo-2-pyridinyl)acetate has a molecular weight of 230.06 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromo-2-pyridinyl)acetate is sourced from PubChem (CID 57415880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).