ethyl 3-cyano-2-fluoro-4-hydroxybenzoate

C10H8FNO3 — CID 131612782

IUPACethyl 3-cyano-2-fluoro-4-hydroxybenzoate
SMILESCCOC(=O)c1ccc(O)c(C#N)c1F
InChIInChI=1S/C10H8FNO3/c1-2-15-10(14)6-3-4-8(13)7(5-12)9(6)11/h3-4,13H,2H2,1H3
InChIKeyBEVGXEAMKCIEAW-UHFFFAOYSA-N
MW209.18 g/mol
LogP1.58
Rot. Bonds2

About ethyl 3-cyano-2-fluoro-4-hydroxybenzoate

ethyl 3-cyano-2-fluoro-4-hydroxybenzoate (PubChem CID 131612782) has the molecular formula C10H8FNO3 and a molecular weight of 209.18 g/mol. Its IUPAC name is ethyl 3-cyano-2-fluoro-4-hydroxybenzoate.

Molecular Properties

Compound Nameethyl 3-cyano-2-fluoro-4-hydroxybenzoate
PubChem CID131612782
Molecular FormulaC10H8FNO3
Molecular Weight209.18 g/mol
Exact Mass209.05
IUPAC Nameethyl 3-cyano-2-fluoro-4-hydroxybenzoate
SMILESCCOC(=O)c1ccc(O)c(C#N)c1F
InChIInChI=1S/C10H8FNO3/c1-2-15-10(14)6-3-4-8(13)7(5-12)9(6)11/h3-4,13H,2H2,1H3
InChIKeyBEVGXEAMKCIEAW-UHFFFAOYSA-N
XLogP1.58
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.18
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-cyano-2,4-dihydroxybenzoate
CID 131533377
ethyl 3-cyano-2-fluoro-4-iodobenzoate
CID 131532626
ethyl 2-cyano-3-fluoro-4-sulfanylbenzoate
CID 134641661
ethyl 2-(3-cyano-2-fluoro-4-hydroxyphenyl)acetate
CID 134654362
ethyl 3-(chloromethyl)-2-cyano-4-hydroxybenzoate
CID 131459558
ethyl 2-cyano-3-fluoro-4-formylbenzoate
CID 134643619
ethyl 4-cyano-3-fluoro-2-methylbenzoate
CID 134633399
ethyl 3-bromo-2-cyano-4-fluorobenzoate
CID 131412018
ethyl 2-cyano-3-fluoro-4-(trifluoromethoxy)benzoate
CID 134641655
ethyl 2-cyano-4-sulfanyl-3-(trifluoromethyl)benzoate
CID 134643325
ethyl 2-(bromomethyl)-3-cyano-4-fluorobenzoate
CID 131396832
ethyl 4-chloro-3-cyano-2-methylbenzoate
CID 134651030

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-2-fluoro-4-hydroxybenzoate?
The IUPAC name of ethyl 3-cyano-2-fluoro-4-hydroxybenzoate (CID 131612782) is ethyl 3-cyano-2-fluoro-4-hydroxybenzoate.
What is the SMILES notation for ethyl 3-cyano-2-fluoro-4-hydroxybenzoate?
The canonical SMILES for ethyl 3-cyano-2-fluoro-4-hydroxybenzoate is CCOC(=O)c1ccc(O)c(C#N)c1F.
What is the InChIKey of ethyl 3-cyano-2-fluoro-4-hydroxybenzoate?
The InChIKey is BEVGXEAMKCIEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FNO3/c1-2-15-10(14)6-3-4-8(13)7(5-12)9(6)11/h3-4,13H,2H2,1H3.
What are the key properties of ethyl 3-cyano-2-fluoro-4-hydroxybenzoate?
ethyl 3-cyano-2-fluoro-4-hydroxybenzoate has a molecular weight of 209.18 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-2-fluoro-4-hydroxybenzoate is sourced from PubChem (CID 131612782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).