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

C10H7F2NO3 — CID 131561802

IUPACmethyl 5-cyano-3-(difluoromethyl)-2-hydroxybenzoate
SMILESCOC(=O)c1cc(C#N)cc(C(F)F)c1O
InChIInChI=1S/C10H7F2NO3/c1-16-10(15)7-3-5(4-13)2-6(8(7)14)9(11)12/h2-3,9,14H,1H3
InChIKeyVKCYTDJLLULSQY-UHFFFAOYSA-N
MW227.17 g/mol
LogP1.99
Rot. Bonds2

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

methyl 5-cyano-3-(difluoromethyl)-2-hydroxybenzoate (PubChem CID 131561802) has the molecular formula C10H7F2NO3 and a molecular weight of 227.17 g/mol. Its IUPAC name is methyl 5-cyano-3-(difluoromethyl)-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 5-cyano-3-(difluoromethyl)-2-hydroxybenzoate
PubChem CID131561802
Molecular FormulaC10H7F2NO3
Molecular Weight227.17 g/mol
Exact Mass227.04
IUPAC Namemethyl 5-cyano-3-(difluoromethyl)-2-hydroxybenzoate
SMILESCOC(=O)c1cc(C#N)cc(C(F)F)c1O
InChIInChI=1S/C10H7F2NO3/c1-16-10(15)7-3-5(4-13)2-6(8(7)14)9(11)12/h2-3,9,14H,1H3
InChIKeyVKCYTDJLLULSQY-UHFFFAOYSA-N
XLogP1.99
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.17
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-cyano-3-(difluoromethyl)-5-hydroxybenzoate
CID 131334678
methyl 5-cyano-2-hydroxy-3-(trifluoromethylsulfanyl)benzoate
CID 134647739
methyl 5-cyano-2-(difluoromethoxy)-3-hydroxybenzoate
CID 134646589
methyl 5-cyano-3-(difluoromethoxy)-2-(difluoromethyl)benzoate
CID 134646334
methyl 5-cyano-4-(difluoromethyl)-2-methylbenzoate
CID 134649599
methyl 5-cyano-3-fluoro-2-methylbenzoate
CID 117283365
methyl 5-cyano-4-(difluoromethyl)-2-iodobenzoate
CID 131322714
methyl 2-bromo-4-cyano-5-(difluoromethyl)benzoate
CID 121227665
methyl 5-cyano-2-(difluoromethyl)-4-methylbenzoate
CID 134646953
methyl 5-cyano-2-hydroxybenzoate
CID 10583428
methyl 4-bromo-2-cyano-5-(difluoromethyl)benzoate
CID 121227674
methyl 5-cyano-2-(difluoromethyl)-4-methoxybenzoate
CID 134646962

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-3-(difluoromethyl)-2-hydroxybenzoate?
The IUPAC name of methyl 5-cyano-3-(difluoromethyl)-2-hydroxybenzoate (CID 131561802) is methyl 5-cyano-3-(difluoromethyl)-2-hydroxybenzoate.
What is the SMILES notation for methyl 5-cyano-3-(difluoromethyl)-2-hydroxybenzoate?
The canonical SMILES for methyl 5-cyano-3-(difluoromethyl)-2-hydroxybenzoate is COC(=O)c1cc(C#N)cc(C(F)F)c1O.
What is the InChIKey of methyl 5-cyano-3-(difluoromethyl)-2-hydroxybenzoate?
The InChIKey is VKCYTDJLLULSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F2NO3/c1-16-10(15)7-3-5(4-13)2-6(8(7)14)9(11)12/h2-3,9,14H,1H3.
What are the key properties of methyl 5-cyano-3-(difluoromethyl)-2-hydroxybenzoate?
methyl 5-cyano-3-(difluoromethyl)-2-hydroxybenzoate has a molecular weight of 227.17 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-3-(difluoromethyl)-2-hydroxybenzoate is sourced from PubChem (CID 131561802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).