methyl 2-[5-(bromomethyl)-3-cyano-6-(difluoromethyl)-2-pyridinyl]acetate

C11H9BrF2N2O2 — CID 133107532

IUPACmethyl 2-[5-(bromomethyl)-3-cyano-6-(difluoromethyl)-2-pyridinyl]acetate
SMILESCOC(=O)Cc1nc(C(F)F)c(CBr)cc1C#N
InChIInChI=1S/C11H9BrF2N2O2/c1-18-9(17)3-8-7(5-15)2-6(4-12)10(16-8)11(13)14/h2,11H,3-4H2,1H3
InChIKeyNPPBSCJVPRCBGV-UHFFFAOYSA-N
MW319.11 g/mol
LogP2.50
Rot. Bonds4

About methyl 2-[5-(bromomethyl)-3-cyano-6-(difluoromethyl)-2-pyridinyl]acetate

methyl 2-[5-(bromomethyl)-3-cyano-6-(difluoromethyl)-2-pyridinyl]acetate (PubChem CID 133107532) has the molecular formula C11H9BrF2N2O2 and a molecular weight of 319.11 g/mol. Its IUPAC name is methyl 2-[5-(bromomethyl)-3-cyano-6-(difluoromethyl)-2-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(bromomethyl)-3-cyano-6-(difluoromethyl)-2-pyridinyl]acetate
PubChem CID133107532
Molecular FormulaC11H9BrF2N2O2
Molecular Weight319.11 g/mol
Exact Mass317.98
IUPAC Namemethyl 2-[5-(bromomethyl)-3-cyano-6-(difluoromethyl)-2-pyridinyl]acetate
SMILESCOC(=O)Cc1nc(C(F)F)c(CBr)cc1C#N
InChIInChI=1S/C11H9BrF2N2O2/c1-18-9(17)3-8-7(5-15)2-6(4-12)10(16-8)11(13)14/h2,11H,3-4H2,1H3
InChIKeyNPPBSCJVPRCBGV-UHFFFAOYSA-N
XLogP2.50
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.11
LogP ≤ 52.50
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-[5-(bromomethyl)-3-cyano-6-(difluoromethyl)-2-pyridinyl]acetate?
The IUPAC name of methyl 2-[5-(bromomethyl)-3-cyano-6-(difluoromethyl)-2-pyridinyl]acetate (CID 133107532) is methyl 2-[5-(bromomethyl)-3-cyano-6-(difluoromethyl)-2-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[5-(bromomethyl)-3-cyano-6-(difluoromethyl)-2-pyridinyl]acetate?
The canonical SMILES for methyl 2-[5-(bromomethyl)-3-cyano-6-(difluoromethyl)-2-pyridinyl]acetate is COC(=O)Cc1nc(C(F)F)c(CBr)cc1C#N.
What is the InChIKey of methyl 2-[5-(bromomethyl)-3-cyano-6-(difluoromethyl)-2-pyridinyl]acetate?
The InChIKey is NPPBSCJVPRCBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF2N2O2/c1-18-9(17)3-8-7(5-15)2-6(4-12)10(16-8)11(13)14/h2,11H,3-4H2,1H3.
What are the key properties of methyl 2-[5-(bromomethyl)-3-cyano-6-(difluoromethyl)-2-pyridinyl]acetate?
methyl 2-[5-(bromomethyl)-3-cyano-6-(difluoromethyl)-2-pyridinyl]acetate has a molecular weight of 319.11 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(bromomethyl)-3-cyano-6-(difluoromethyl)-2-pyridinyl]acetate is sourced from PubChem (CID 133107532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).