methyl 2-[2-(bromomethyl)-6-oxo-1-pyridinyl]acetate

C9H10BrNO3 — CID 19019422

IUPACmethyl 2-[2-(bromomethyl)-6-oxo-1-pyridinyl]acetate
SMILESCOC(=O)Cn1c(CBr)cccc1=O
InChIInChI=1S/C9H10BrNO3/c1-14-9(13)6-11-7(5-10)3-2-4-8(11)12/h2-4H,5-6H2,1H3
InChIKeyNXOJOFVOFACFQO-UHFFFAOYSA-N
MW260.09 g/mol
LogP0.92
Rot. Bonds3

About methyl 2-[2-(bromomethyl)-6-oxo-1-pyridinyl]acetate

methyl 2-[2-(bromomethyl)-6-oxo-1-pyridinyl]acetate (PubChem CID 19019422) has the molecular formula C9H10BrNO3 and a molecular weight of 260.09 g/mol. Its IUPAC name is methyl 2-[2-(bromomethyl)-6-oxo-1-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(bromomethyl)-6-oxo-1-pyridinyl]acetate
PubChem CID19019422
Molecular FormulaC9H10BrNO3
Molecular Weight260.09 g/mol
Exact Mass258.98
IUPAC Namemethyl 2-[2-(bromomethyl)-6-oxo-1-pyridinyl]acetate
SMILESCOC(=O)Cn1c(CBr)cccc1=O
InChIInChI=1S/C9H10BrNO3/c1-14-9(13)6-11-7(5-10)3-2-4-8(11)12/h2-4H,5-6H2,1H3
InChIKeyNXOJOFVOFACFQO-UHFFFAOYSA-N
XLogP0.92
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.09
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(bromomethyl)-6-oxo-1-pyridinyl]acetate?
The IUPAC name of methyl 2-[2-(bromomethyl)-6-oxo-1-pyridinyl]acetate (CID 19019422) is methyl 2-[2-(bromomethyl)-6-oxo-1-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[2-(bromomethyl)-6-oxo-1-pyridinyl]acetate?
The canonical SMILES for methyl 2-[2-(bromomethyl)-6-oxo-1-pyridinyl]acetate is COC(=O)Cn1c(CBr)cccc1=O.
What is the InChIKey of methyl 2-[2-(bromomethyl)-6-oxo-1-pyridinyl]acetate?
The InChIKey is NXOJOFVOFACFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO3/c1-14-9(13)6-11-7(5-10)3-2-4-8(11)12/h2-4H,5-6H2,1H3.
What are the key properties of methyl 2-[2-(bromomethyl)-6-oxo-1-pyridinyl]acetate?
methyl 2-[2-(bromomethyl)-6-oxo-1-pyridinyl]acetate has a molecular weight of 260.09 g/mol, XLogP of 0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(bromomethyl)-6-oxo-1-pyridinyl]acetate is sourced from PubChem (CID 19019422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).