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

C10H6BrF2NO3 — CID 171010903

IUPACmethyl 5-bromo-3-cyano-2-(difluoromethoxy)benzoate
SMILESCOC(=O)c1cc(Br)cc(C#N)c1OC(F)F
InChIInChI=1S/C10H6BrF2NO3/c1-16-9(15)7-3-6(11)2-5(4-14)8(7)17-10(12)13/h2-3,10H,1H3
InChIKeyMKMJYLCFNDKBTR-UHFFFAOYSA-N
MW306.06 g/mol
LogP2.71
Rot. Bonds3

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

methyl 5-bromo-3-cyano-2-(difluoromethoxy)benzoate (PubChem CID 171010903) has the molecular formula C10H6BrF2NO3 and a molecular weight of 306.06 g/mol. Its IUPAC name is methyl 5-bromo-3-cyano-2-(difluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 5-bromo-3-cyano-2-(difluoromethoxy)benzoate
PubChem CID171010903
Molecular FormulaC10H6BrF2NO3
Molecular Weight306.06 g/mol
Exact Mass304.95
IUPAC Namemethyl 5-bromo-3-cyano-2-(difluoromethoxy)benzoate
SMILESCOC(=O)c1cc(Br)cc(C#N)c1OC(F)F
InChIInChI=1S/C10H6BrF2NO3/c1-16-9(15)7-3-6(11)2-5(4-14)8(7)17-10(12)13/h2-3,10H,1H3
InChIKeyMKMJYLCFNDKBTR-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 2-bromo-3-cyano-5-(difluoromethoxy)benzoate
CID 171011344
methyl 5-bromo-2-chloro-3-cyanobenzoate
CID 130748892
methyl 5-cyano-2-(difluoromethoxy)-3-hydroxybenzoate
CID 134646589
methyl 2-bromo-4-cyano-5-(difluoromethyl)benzoate
CID 121227665
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
methyl 3-cyano-5-(difluoromethoxy)-2-hydroxybenzoate
CID 134646573
5-amino-3-cyano-2-(difluoromethoxy)benzoic acid
CID 171022693
3-cyano-2-(difluoromethoxy)-5-ethylbenzoic acid
CID 135742933
methyl 4-(bromomethyl)-5-cyano-2-(difluoromethoxy)benzoate
CID 134645971
methyl 3-cyano-5-fluoro-2-methoxybenzoate
CID 134647232

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-3-cyano-2-(difluoromethoxy)benzoate?
The IUPAC name of methyl 5-bromo-3-cyano-2-(difluoromethoxy)benzoate (CID 171010903) is methyl 5-bromo-3-cyano-2-(difluoromethoxy)benzoate.
What is the SMILES notation for methyl 5-bromo-3-cyano-2-(difluoromethoxy)benzoate?
The canonical SMILES for methyl 5-bromo-3-cyano-2-(difluoromethoxy)benzoate is COC(=O)c1cc(Br)cc(C#N)c1OC(F)F.
What is the InChIKey of methyl 5-bromo-3-cyano-2-(difluoromethoxy)benzoate?
The InChIKey is MKMJYLCFNDKBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF2NO3/c1-16-9(15)7-3-6(11)2-5(4-14)8(7)17-10(12)13/h2-3,10H,1H3.
What are the key properties of methyl 5-bromo-3-cyano-2-(difluoromethoxy)benzoate?
methyl 5-bromo-3-cyano-2-(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 5-bromo-3-cyano-2-(difluoromethoxy)benzoate is sourced from PubChem (CID 171010903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).