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

C10H7F2NO3 — CID 131334678

IUPACmethyl 2-cyano-3-(difluoromethyl)-5-hydroxybenzoate
SMILESCOC(=O)c1cc(O)cc(C(F)F)c1C#N
InChIInChI=1S/C10H7F2NO3/c1-16-10(15)7-3-5(14)2-6(9(11)12)8(7)4-13/h2-3,9,14H,1H3
InChIKeyHLFAHRRTAVVPCL-UHFFFAOYSA-N
MW227.17 g/mol
LogP1.99
Rot. Bonds2

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

methyl 2-cyano-3-(difluoromethyl)-5-hydroxybenzoate (PubChem CID 131334678) has the molecular formula C10H7F2NO3 and a molecular weight of 227.17 g/mol. Its IUPAC name is methyl 2-cyano-3-(difluoromethyl)-5-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 2-cyano-3-(difluoromethyl)-5-hydroxybenzoate
PubChem CID131334678
Molecular FormulaC10H7F2NO3
Molecular Weight227.17 g/mol
Exact Mass227.04
IUPAC Namemethyl 2-cyano-3-(difluoromethyl)-5-hydroxybenzoate
SMILESCOC(=O)c1cc(O)cc(C(F)F)c1C#N
InChIInChI=1S/C10H7F2NO3/c1-16-10(15)7-3-5(14)2-6(9(11)12)8(7)4-13/h2-3,9,14H,1H3
InChIKeyHLFAHRRTAVVPCL-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

2-cyano-3-(difluoromethyl)-5-hydroxybenzoic acid
CID 119024386
methyl 5-cyano-3-(difluoromethyl)-2-hydroxybenzoate
CID 131561802
methyl 3-cyano-6-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate
CID 130076967
methyl 3-cyano-4-(difluoromethyl)-2-methylbenzoate
CID 134646941
methyl 2-cyano-5-(difluoromethyl)-3-methylbenzoate
CID 134646972
methyl 4-cyano-3-(difluoromethyl)-5-methoxybenzoate
CID 134646931
methyl 5-cyano-4-(difluoromethyl)-2-methylbenzoate
CID 134649599
methyl 2-bromo-4-cyano-5-(difluoromethyl)benzoate
CID 121227665
methyl 5-cyano-4-(difluoromethyl)-2-iodobenzoate
CID 131322714
methyl 5-cyano-2-(difluoromethyl)-4-methylbenzoate
CID 134646953
methyl 2-cyano-3-(difluoromethoxy)-5-(difluoromethyl)benzoate
CID 134646545
methyl 3-cyano-4-(difluoromethyl)-6-methoxypyridine-2-carboxylate
CID 134676477

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-3-(difluoromethyl)-5-hydroxybenzoate?
The IUPAC name of methyl 2-cyano-3-(difluoromethyl)-5-hydroxybenzoate (CID 131334678) is methyl 2-cyano-3-(difluoromethyl)-5-hydroxybenzoate.
What is the SMILES notation for methyl 2-cyano-3-(difluoromethyl)-5-hydroxybenzoate?
The canonical SMILES for methyl 2-cyano-3-(difluoromethyl)-5-hydroxybenzoate is COC(=O)c1cc(O)cc(C(F)F)c1C#N.
What is the InChIKey of methyl 2-cyano-3-(difluoromethyl)-5-hydroxybenzoate?
The InChIKey is HLFAHRRTAVVPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F2NO3/c1-16-10(15)7-3-5(14)2-6(9(11)12)8(7)4-13/h2-3,9,14H,1H3.
What are the key properties of methyl 2-cyano-3-(difluoromethyl)-5-hydroxybenzoate?
methyl 2-cyano-3-(difluoromethyl)-5-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-3-(difluoromethyl)-5-hydroxybenzoate is sourced from PubChem (CID 131334678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).