(2-bromo-6-methyl-3-pyridinyl)methyl acetate

C9H10BrNO2 — CID 130132753

IUPAC(2-bromo-6-methyl-3-pyridinyl)methyl acetate
SMILESCC(=O)OCc1ccc(C)nc1Br
InChIInChI=1S/C9H10BrNO2/c1-6-3-4-8(9(10)11-6)5-13-7(2)12/h3-4H,5H2,1-2H3
InChIKeyFPAMNKBYIASNPY-UHFFFAOYSA-N
MW244.09 g/mol
LogP2.22
Rot. Bonds2

About (2-bromo-6-methyl-3-pyridinyl)methyl acetate

(2-bromo-6-methyl-3-pyridinyl)methyl acetate (PubChem CID 130132753) has the molecular formula C9H10BrNO2 and a molecular weight of 244.09 g/mol. Its IUPAC name is (2-bromo-6-methyl-3-pyridinyl)methyl acetate.

Molecular Properties

Compound Name(2-bromo-6-methyl-3-pyridinyl)methyl acetate
PubChem CID130132753
Molecular FormulaC9H10BrNO2
Molecular Weight244.09 g/mol
Exact Mass242.99
IUPAC Name(2-bromo-6-methyl-3-pyridinyl)methyl acetate
SMILESCC(=O)OCc1ccc(C)nc1Br
InChIInChI=1S/C9H10BrNO2/c1-6-3-4-8(9(10)11-6)5-13-7(2)12/h3-4H,5H2,1-2H3
InChIKeyFPAMNKBYIASNPY-UHFFFAOYSA-N
XLogP2.22
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.09
LogP ≤ 52.22
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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Frequently Asked Questions

What is the IUPAC name of (2-bromo-6-methyl-3-pyridinyl)methyl acetate?
The IUPAC name of (2-bromo-6-methyl-3-pyridinyl)methyl acetate (CID 130132753) is (2-bromo-6-methyl-3-pyridinyl)methyl acetate.
What is the SMILES notation for (2-bromo-6-methyl-3-pyridinyl)methyl acetate?
The canonical SMILES for (2-bromo-6-methyl-3-pyridinyl)methyl acetate is CC(=O)OCc1ccc(C)nc1Br.
What is the InChIKey of (2-bromo-6-methyl-3-pyridinyl)methyl acetate?
The InChIKey is FPAMNKBYIASNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO2/c1-6-3-4-8(9(10)11-6)5-13-7(2)12/h3-4H,5H2,1-2H3.
What are the key properties of (2-bromo-6-methyl-3-pyridinyl)methyl acetate?
(2-bromo-6-methyl-3-pyridinyl)methyl acetate has a molecular weight of 244.09 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-6-methyl-3-pyridinyl)methyl acetate is sourced from PubChem (CID 130132753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).