methyl 2-cyano-4-(difluoromethyl)-6-hydroxybenzoate

C10H7F2NO3 — CID 131334669

IUPACmethyl 2-cyano-4-(difluoromethyl)-6-hydroxybenzoate
SMILESCOC(=O)c1c(O)cc(C(F)F)cc1C#N
InChIInChI=1S/C10H7F2NO3/c1-16-10(15)8-6(4-13)2-5(9(11)12)3-7(8)14/h2-3,9,14H,1H3
InChIKeySCKURFSIJRXQHD-UHFFFAOYSA-N
MW227.17 g/mol
LogP1.99
Rot. Bonds2

About methyl 2-cyano-4-(difluoromethyl)-6-hydroxybenzoate

methyl 2-cyano-4-(difluoromethyl)-6-hydroxybenzoate (PubChem CID 131334669) has the molecular formula C10H7F2NO3 and a molecular weight of 227.17 g/mol. Its IUPAC name is methyl 2-cyano-4-(difluoromethyl)-6-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 2-cyano-4-(difluoromethyl)-6-hydroxybenzoate
PubChem CID131334669
Molecular FormulaC10H7F2NO3
Molecular Weight227.17 g/mol
Exact Mass227.04
IUPAC Namemethyl 2-cyano-4-(difluoromethyl)-6-hydroxybenzoate
SMILESCOC(=O)c1c(O)cc(C(F)F)cc1C#N
InChIInChI=1S/C10H7F2NO3/c1-16-10(15)8-6(4-13)2-5(9(11)12)3-7(8)14/h2-3,9,14H,1H3
InChIKeySCKURFSIJRXQHD-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-6-hydroxy-4-methylbenzoate
CID 130822835
methyl 4-cyano-6-(difluoromethyl)-2-fluoropyridine-3-carboxylate
CID 134686496
methyl 2-cyano-4-(difluoromethoxy)-6-methoxybenzoate
CID 134646242
methyl 4-cyano-2-(difluoromethyl)-6-iodopyridine-3-carboxylate
CID 130077676
methyl 2-amino-6-cyano-4-(difluoromethoxy)benzoate
CID 171023609
2-acetyl-3-amino-5-(difluoromethyl)benzonitrile
CID 170995869
methyl 3,5-dicyano-4-hydroxybenzoate
CID 155291053
methyl 3-cyano-5-(difluoromethoxy)-2-hydroxybenzoate
CID 134646573
methyl 2-cyano-6-(difluoromethoxy)-4-(trifluoromethoxy)benzoate
CID 134646744
methyl 2-cyano-6-(difluoromethoxy)-4-nitrobenzoate
CID 134646728
methyl 3-cyano-6-(difluoromethoxy)-2-(difluoromethyl)benzoate
CID 134646520
methyl 2-cyano-3-(difluoromethoxy)-5-(difluoromethyl)benzoate
CID 134646545

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-4-(difluoromethyl)-6-hydroxybenzoate?
The IUPAC name of methyl 2-cyano-4-(difluoromethyl)-6-hydroxybenzoate (CID 131334669) is methyl 2-cyano-4-(difluoromethyl)-6-hydroxybenzoate.
What is the SMILES notation for methyl 2-cyano-4-(difluoromethyl)-6-hydroxybenzoate?
The canonical SMILES for methyl 2-cyano-4-(difluoromethyl)-6-hydroxybenzoate is COC(=O)c1c(O)cc(C(F)F)cc1C#N.
What is the InChIKey of methyl 2-cyano-4-(difluoromethyl)-6-hydroxybenzoate?
The InChIKey is SCKURFSIJRXQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F2NO3/c1-16-10(15)8-6(4-13)2-5(9(11)12)3-7(8)14/h2-3,9,14H,1H3.
What are the key properties of methyl 2-cyano-4-(difluoromethyl)-6-hydroxybenzoate?
methyl 2-cyano-4-(difluoromethyl)-6-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 2-cyano-4-(difluoromethyl)-6-hydroxybenzoate is sourced from PubChem (CID 131334669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).