methyl 5-cyano-2-(difluoromethoxy)-3-hydroxybenzoate

C10H7F2NO4 — CID 134646589

IUPACmethyl 5-cyano-2-(difluoromethoxy)-3-hydroxybenzoate
SMILESCOC(=O)c1cc(C#N)cc(O)c1OC(F)F
InChIInChI=1S/C10H7F2NO4/c1-16-9(15)6-2-5(4-13)3-7(14)8(6)17-10(11)12/h2-3,10,14H,1H3
InChIKeyHCEHEMNZTZOTPX-UHFFFAOYSA-N
MW243.16 g/mol
LogP1.65
Rot. Bonds3

About methyl 5-cyano-2-(difluoromethoxy)-3-hydroxybenzoate

methyl 5-cyano-2-(difluoromethoxy)-3-hydroxybenzoate (PubChem CID 134646589) has the molecular formula C10H7F2NO4 and a molecular weight of 243.16 g/mol. Its IUPAC name is methyl 5-cyano-2-(difluoromethoxy)-3-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 5-cyano-2-(difluoromethoxy)-3-hydroxybenzoate
PubChem CID134646589
Molecular FormulaC10H7F2NO4
Molecular Weight243.16 g/mol
Exact Mass243.03
IUPAC Namemethyl 5-cyano-2-(difluoromethoxy)-3-hydroxybenzoate
SMILESCOC(=O)c1cc(C#N)cc(O)c1OC(F)F
InChIInChI=1S/C10H7F2NO4/c1-16-9(15)6-2-5(4-13)3-7(14)8(6)17-10(11)12/h2-3,10,14H,1H3
InChIKeyHCEHEMNZTZOTPX-UHFFFAOYSA-N
XLogP1.65
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.16
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-cyano-3-(difluoromethoxy)-2-(difluoromethyl)benzoate
CID 134646334
methyl 5-cyano-3-(difluoromethyl)-2-hydroxybenzoate
CID 131561802
methyl 5-cyano-3-methyl-2-(trifluoromethoxy)benzoate
CID 134649679
methyl 5-bromo-3-cyano-2-(difluoromethoxy)benzoate
CID 171010903
methyl 3-cyano-2-(difluoromethoxy)-4-methylbenzoate
CID 134646354
methyl 5-cyano-3-fluoro-2-methylbenzoate
CID 117283365
5-cyano-2-methoxy-3-methoxycarbonylbenzoic acid
CID 117100473
methyl 5-cyano-3-hydroxy-2-(trifluoromethylsulfanyl)benzoate
CID 134647740
methyl 5-cyano-2-hydroxybenzoate
CID 10583428
methyl 5-cyano-2-methoxy-3-(trifluoromethylsulfanyl)benzoate
CID 134647203
methyl 3-cyano-5-(difluoromethoxy)-2-hydroxybenzoate
CID 134646573
methyl 5-cyano-2-(difluoromethoxy)-4-methylbenzoate
CID 134646721

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-2-(difluoromethoxy)-3-hydroxybenzoate?
The IUPAC name of methyl 5-cyano-2-(difluoromethoxy)-3-hydroxybenzoate (CID 134646589) is methyl 5-cyano-2-(difluoromethoxy)-3-hydroxybenzoate.
What is the SMILES notation for methyl 5-cyano-2-(difluoromethoxy)-3-hydroxybenzoate?
The canonical SMILES for methyl 5-cyano-2-(difluoromethoxy)-3-hydroxybenzoate is COC(=O)c1cc(C#N)cc(O)c1OC(F)F.
What is the InChIKey of methyl 5-cyano-2-(difluoromethoxy)-3-hydroxybenzoate?
The InChIKey is HCEHEMNZTZOTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F2NO4/c1-16-9(15)6-2-5(4-13)3-7(14)8(6)17-10(11)12/h2-3,10,14H,1H3.
What are the key properties of methyl 5-cyano-2-(difluoromethoxy)-3-hydroxybenzoate?
methyl 5-cyano-2-(difluoromethoxy)-3-hydroxybenzoate has a molecular weight of 243.16 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-2-(difluoromethoxy)-3-hydroxybenzoate is sourced from PubChem (CID 134646589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).