methyl 2-bromo-3-cyano-5-(difluoromethoxy)benzoate

C10H6BrF2NO3 — CID 171011344

IUPACmethyl 2-bromo-3-cyano-5-(difluoromethoxy)benzoate
SMILESCOC(=O)c1cc(OC(F)F)cc(C#N)c1Br
InChIInChI=1S/C10H6BrF2NO3/c1-16-9(15)7-3-6(17-10(12)13)2-5(4-14)8(7)11/h2-3,10H,1H3
InChIKeyXSKGZKDTUSBGMQ-UHFFFAOYSA-N
MW306.06 g/mol
LogP2.71
Rot. Bonds3

About methyl 2-bromo-3-cyano-5-(difluoromethoxy)benzoate

methyl 2-bromo-3-cyano-5-(difluoromethoxy)benzoate (PubChem CID 171011344) has the molecular formula C10H6BrF2NO3 and a molecular weight of 306.06 g/mol. Its IUPAC name is methyl 2-bromo-3-cyano-5-(difluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-cyano-5-(difluoromethoxy)benzoate
PubChem CID171011344
Molecular FormulaC10H6BrF2NO3
Molecular Weight306.06 g/mol
Exact Mass304.95
IUPAC Namemethyl 2-bromo-3-cyano-5-(difluoromethoxy)benzoate
SMILESCOC(=O)c1cc(OC(F)F)cc(C#N)c1Br
InChIInChI=1S/C10H6BrF2NO3/c1-16-9(15)7-3-6(17-10(12)13)2-5(4-14)8(7)11/h2-3,10H,1H3
InChIKeyXSKGZKDTUSBGMQ-UHFFFAOYSA-N
XLogP2.71
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.06
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-cyano-5-(difluoromethoxy)-2-hydroxybenzoate
CID 134646573
methyl 2-cyano-4-(difluoromethoxy)-6-methoxybenzoate
CID 134646242
methyl 5-bromo-3-cyano-2-(difluoromethoxy)benzoate
CID 171010903
methyl 2-amino-6-cyano-4-(difluoromethoxy)benzoate
CID 171023609
methyl 5-amino-2-bromo-3-cyanobenzoate
CID 170626203
methyl 2-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzoate
CID 134645875
methyl 2-bromo-4-cyano-5-(difluoromethyl)benzoate
CID 121227665
ethyl 3-cyano-5-(difluoromethoxy)-2-methylbenzoate
CID 134651755
methyl 5-(aminomethyl)-2-bromo-3-cyanobenzoate
CID 131301308
methyl 4-bromo-2-cyano-5-(difluoromethyl)benzoate
CID 121227674
methyl 2-cyano-5-(difluoromethoxy)-4-fluorobenzoate
CID 134646530
methyl 5-cyano-2-(difluoromethoxy)-4-methylbenzoate
CID 134646721

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-cyano-5-(difluoromethoxy)benzoate?
The IUPAC name of methyl 2-bromo-3-cyano-5-(difluoromethoxy)benzoate (CID 171011344) is methyl 2-bromo-3-cyano-5-(difluoromethoxy)benzoate.
What is the SMILES notation for methyl 2-bromo-3-cyano-5-(difluoromethoxy)benzoate?
The canonical SMILES for methyl 2-bromo-3-cyano-5-(difluoromethoxy)benzoate is COC(=O)c1cc(OC(F)F)cc(C#N)c1Br.
What is the InChIKey of methyl 2-bromo-3-cyano-5-(difluoromethoxy)benzoate?
The InChIKey is XSKGZKDTUSBGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF2NO3/c1-16-9(15)7-3-6(17-10(12)13)2-5(4-14)8(7)11/h2-3,10H,1H3.
What are the key properties of methyl 2-bromo-3-cyano-5-(difluoromethoxy)benzoate?
methyl 2-bromo-3-cyano-5-(difluoromethoxy)benzoate has a molecular weight of 306.06 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-cyano-5-(difluoromethoxy)benzoate is sourced from PubChem (CID 171011344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).