methyl 2-(3-bromo-4-pyridinyl)acetate

C8H8BrNO2 — CID 11085583

IUPACmethyl 2-(3-bromo-4-pyridinyl)acetate
SMILESCOC(=O)Cc1ccncc1Br
InChIInChI=1S/C8H8BrNO2/c1-12-8(11)4-6-2-3-10-5-7(6)9/h2-3,5H,4H2,1H3
InChIKeyAMMJWCPUBIBZEG-UHFFFAOYSA-N
MW230.06 g/mol
LogP1.56
Rot. Bonds2

About methyl 2-(3-bromo-4-pyridinyl)acetate

methyl 2-(3-bromo-4-pyridinyl)acetate (PubChem CID 11085583) has the molecular formula C8H8BrNO2 and a molecular weight of 230.06 g/mol. Its IUPAC name is methyl 2-(3-bromo-4-pyridinyl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-bromo-4-pyridinyl)acetate
PubChem CID11085583
Molecular FormulaC8H8BrNO2
Molecular Weight230.06 g/mol
Exact Mass228.97
IUPAC Namemethyl 2-(3-bromo-4-pyridinyl)acetate
SMILESCOC(=O)Cc1ccncc1Br
InChIInChI=1S/C8H8BrNO2/c1-12-8(11)4-6-2-3-10-5-7(6)9/h2-3,5H,4H2,1H3
InChIKeyAMMJWCPUBIBZEG-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

Analyze methyl 2-(3-bromo-4-pyridinyl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromo-4-pyridinyl)acetate?
The IUPAC name of methyl 2-(3-bromo-4-pyridinyl)acetate (CID 11085583) is methyl 2-(3-bromo-4-pyridinyl)acetate.
What is the SMILES notation for methyl 2-(3-bromo-4-pyridinyl)acetate?
The canonical SMILES for methyl 2-(3-bromo-4-pyridinyl)acetate is COC(=O)Cc1ccncc1Br.
What is the InChIKey of methyl 2-(3-bromo-4-pyridinyl)acetate?
The InChIKey is AMMJWCPUBIBZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO2/c1-12-8(11)4-6-2-3-10-5-7(6)9/h2-3,5H,4H2,1H3.
What are the key properties of methyl 2-(3-bromo-4-pyridinyl)acetate?
methyl 2-(3-bromo-4-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-4-pyridinyl)acetate is sourced from PubChem (CID 11085583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).