methyl 2-[4-bromo-6-cyano-5-(difluoromethyl)-3-pyridinyl]acetate

C10H7BrF2N2O2 — CID 134685267

IUPACmethyl 2-[4-bromo-6-cyano-5-(difluoromethyl)-3-pyridinyl]acetate
SMILESCOC(=O)Cc1cnc(C#N)c(C(F)F)c1Br
InChIInChI=1S/C10H7BrF2N2O2/c1-17-7(16)2-5-4-15-6(3-14)8(9(5)11)10(12)13/h4,10H,2H2,1H3
InChIKeyOJOHQGVYTKZLLM-UHFFFAOYSA-N
MW305.08 g/mol
LogP2.37
Rot. Bonds3

About methyl 2-[4-bromo-6-cyano-5-(difluoromethyl)-3-pyridinyl]acetate

methyl 2-[4-bromo-6-cyano-5-(difluoromethyl)-3-pyridinyl]acetate (PubChem CID 134685267) has the molecular formula C10H7BrF2N2O2 and a molecular weight of 305.08 g/mol. Its IUPAC name is methyl 2-[4-bromo-6-cyano-5-(difluoromethyl)-3-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-bromo-6-cyano-5-(difluoromethyl)-3-pyridinyl]acetate
PubChem CID134685267
Molecular FormulaC10H7BrF2N2O2
Molecular Weight305.08 g/mol
Exact Mass303.97
IUPAC Namemethyl 2-[4-bromo-6-cyano-5-(difluoromethyl)-3-pyridinyl]acetate
SMILESCOC(=O)Cc1cnc(C#N)c(C(F)F)c1Br
InChIInChI=1S/C10H7BrF2N2O2/c1-17-7(16)2-5-4-15-6(3-14)8(9(5)11)10(12)13/h4,10H,2H2,1H3
InChIKeyOJOHQGVYTKZLLM-UHFFFAOYSA-N
XLogP2.37
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.08
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[6-cyano-4-(difluoromethyl)-5-fluoro-3-pyridinyl]acetate
CID 134675623
methyl 2-[2-cyano-3-(difluoromethyl)-5-hydroxy-4-pyridinyl]acetate
CID 134672356
5-(aminomethyl)-4-bromo-3-(difluoromethyl)pyridine-2-carbonitrile
CID 130108771
methyl 2-[5-bromo-4-cyano-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134686064
methyl 2-[2-cyano-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetate
CID 133106136
methyl 2-[4,5-dibromo-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134673471
methyl 2-[4-bromo-5-(difluoromethyl)-6-nitro-3-pyridinyl]acetate
CID 134675395
2-[6-cyano-5-(difluoromethyl)-4-methoxy-3-pyridinyl]acetic acid
CID 134664652
methyl 2-[6-bromo-4-(difluoromethyl)-5-fluoro-3-pyridinyl]acetate
CID 134674905
methyl 2-[2-cyano-5-(difluoromethyl)-3-methyl-4-pyridinyl]acetate
CID 133107684
methyl 2-[3-chloro-2-cyano-5-(difluoromethyl)-4-pyridinyl]acetate
CID 134674118
ethyl 2-[6-cyano-4-(difluoromethyl)-5-hydroxy-3-pyridinyl]acetate
CID 134686451

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-bromo-6-cyano-5-(difluoromethyl)-3-pyridinyl]acetate?
The IUPAC name of methyl 2-[4-bromo-6-cyano-5-(difluoromethyl)-3-pyridinyl]acetate (CID 134685267) is methyl 2-[4-bromo-6-cyano-5-(difluoromethyl)-3-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[4-bromo-6-cyano-5-(difluoromethyl)-3-pyridinyl]acetate?
The canonical SMILES for methyl 2-[4-bromo-6-cyano-5-(difluoromethyl)-3-pyridinyl]acetate is COC(=O)Cc1cnc(C#N)c(C(F)F)c1Br.
What is the InChIKey of methyl 2-[4-bromo-6-cyano-5-(difluoromethyl)-3-pyridinyl]acetate?
The InChIKey is OJOHQGVYTKZLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF2N2O2/c1-17-7(16)2-5-4-15-6(3-14)8(9(5)11)10(12)13/h4,10H,2H2,1H3.
What are the key properties of methyl 2-[4-bromo-6-cyano-5-(difluoromethyl)-3-pyridinyl]acetate?
methyl 2-[4-bromo-6-cyano-5-(difluoromethyl)-3-pyridinyl]acetate has a molecular weight of 305.08 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-bromo-6-cyano-5-(difluoromethyl)-3-pyridinyl]acetate is sourced from PubChem (CID 134685267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).