methyl 3-chloro-2-cyano-4-(difluoromethoxy)benzoate

C10H6ClF2NO3 — CID 134646099

IUPACmethyl 3-chloro-2-cyano-4-(difluoromethoxy)benzoate
SMILESCOC(=O)c1ccc(OC(F)F)c(Cl)c1C#N
InChIInChI=1S/C10H6ClF2NO3/c1-16-9(15)5-2-3-7(17-10(12)13)8(11)6(5)4-14/h2-3,10H,1H3
InChIKeyVBWKVLLPJQSNQA-UHFFFAOYSA-N
MW261.61 g/mol
LogP2.60
Rot. Bonds3

About methyl 3-chloro-2-cyano-4-(difluoromethoxy)benzoate

methyl 3-chloro-2-cyano-4-(difluoromethoxy)benzoate (PubChem CID 134646099) has the molecular formula C10H6ClF2NO3 and a molecular weight of 261.61 g/mol. Its IUPAC name is methyl 3-chloro-2-cyano-4-(difluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-2-cyano-4-(difluoromethoxy)benzoate
PubChem CID134646099
Molecular FormulaC10H6ClF2NO3
Molecular Weight261.61 g/mol
Exact Mass261.00
IUPAC Namemethyl 3-chloro-2-cyano-4-(difluoromethoxy)benzoate
SMILESCOC(=O)c1ccc(OC(F)F)c(Cl)c1C#N
InChIInChI=1S/C10H6ClF2NO3/c1-16-9(15)5-2-3-7(17-10(12)13)8(11)6(5)4-14/h2-3,10H,1H3
InChIKeyVBWKVLLPJQSNQA-UHFFFAOYSA-N
XLogP2.60
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.61
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-chloro-3-cyano-4-(difluoromethoxy)benzoate
CID 134646095
methyl 2-cyano-4-(difluoromethoxy)-3-(hydroxymethyl)benzoate
CID 134646581
methyl 3-chloro-2-cyano-4-(trifluoromethylsulfanyl)benzoate
CID 134646267
methyl 2-cyano-6-(difluoromethoxy)-3-methoxybenzoate
CID 134646239
methyl 3-cyano-2-(difluoromethoxy)-4-methylbenzoate
CID 134646354
methyl 3-chloro-4-(chloromethyl)-2-cyanobenzoate
CID 131265789
methyl 2-cyano-3-(difluoromethoxy)-5-(difluoromethyl)benzoate
CID 134646545
ethyl 2-[3-chloro-2-cyano-4-(difluoromethoxy)phenyl]acetate
CID 134653100
methyl 2-cyano-6-(difluoromethoxy)-3-formylbenzoate
CID 134649553
methyl 3-cyano-2-fluoro-4-methoxybenzoate
CID 134647147
methyl 2-cyano-3,4-dimethoxybenzoate
CID 134647076
methyl 4-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzoate
CID 134645625

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-2-cyano-4-(difluoromethoxy)benzoate?
The IUPAC name of methyl 3-chloro-2-cyano-4-(difluoromethoxy)benzoate (CID 134646099) is methyl 3-chloro-2-cyano-4-(difluoromethoxy)benzoate.
What is the SMILES notation for methyl 3-chloro-2-cyano-4-(difluoromethoxy)benzoate?
The canonical SMILES for methyl 3-chloro-2-cyano-4-(difluoromethoxy)benzoate is COC(=O)c1ccc(OC(F)F)c(Cl)c1C#N.
What is the InChIKey of methyl 3-chloro-2-cyano-4-(difluoromethoxy)benzoate?
The InChIKey is VBWKVLLPJQSNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF2NO3/c1-16-9(15)5-2-3-7(17-10(12)13)8(11)6(5)4-14/h2-3,10H,1H3.
What are the key properties of methyl 3-chloro-2-cyano-4-(difluoromethoxy)benzoate?
methyl 3-chloro-2-cyano-4-(difluoromethoxy)benzoate has a molecular weight of 261.61 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-2-cyano-4-(difluoromethoxy)benzoate is sourced from PubChem (CID 134646099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).