ethyl 4-cyano-2-hydroxy-3-methylbenzoate

C11H11NO3 — CID 131505282

IUPACethyl 4-cyano-2-hydroxy-3-methylbenzoate
SMILESCCOC(=O)c1ccc(C#N)c(C)c1O
InChIInChI=1S/C11H11NO3/c1-3-15-11(14)9-5-4-8(6-12)7(2)10(9)13/h4-5,13H,3H2,1-2H3
InChIKeyHBKSPBKPXVATMO-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.75
Rot. Bonds2

About ethyl 4-cyano-2-hydroxy-3-methylbenzoate

ethyl 4-cyano-2-hydroxy-3-methylbenzoate (PubChem CID 131505282) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is ethyl 4-cyano-2-hydroxy-3-methylbenzoate.

Molecular Properties

Compound Nameethyl 4-cyano-2-hydroxy-3-methylbenzoate
PubChem CID131505282
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Nameethyl 4-cyano-2-hydroxy-3-methylbenzoate
SMILESCCOC(=O)c1ccc(C#N)c(C)c1O
InChIInChI=1S/C11H11NO3/c1-3-15-11(14)9-5-4-8(6-12)7(2)10(9)13/h4-5,13H,3H2,1-2H3
InChIKeyHBKSPBKPXVATMO-UHFFFAOYSA-N
XLogP1.75
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-cyano-2,3-dihydroxybenzoate
CID 131533373
ethyl 4-cyano-3-hydroxy-2-iodobenzoate
CID 131475258
ethyl 4-cyano-3-fluoro-2-methylbenzoate
CID 134633399
ethyl 4-amino-5-cyano-2-hydroxy-3-methylbenzoate
CID 2775029
ethyl 4-cyano-2-formyl-3-hydroxybenzoate
CID 134644612
ethyl 4-cyano-2-(difluoromethyl)-3-hydroxybenzoate
CID 134644856
ethyl 2,3-dichloro-4-cyanobenzoate
CID 134651473
ethyl 3-cyano-2,4-dihydroxybenzoate
CID 131533377
ethyl 3-bromo-4-cyano-2-ethylbenzoate
CID 134650254
ethyl 3-chloro-4-cyano-2-(hydroxymethyl)benzoate
CID 134650952
ethyl 4-(difluoromethyl)-2-hydroxy-3-methylbenzoate
CID 118496136
ethyl 4-cyano-2-formyl-3-sulfanylbenzoate
CID 134644120

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-2-hydroxy-3-methylbenzoate?
The IUPAC name of ethyl 4-cyano-2-hydroxy-3-methylbenzoate (CID 131505282) is ethyl 4-cyano-2-hydroxy-3-methylbenzoate.
What is the SMILES notation for ethyl 4-cyano-2-hydroxy-3-methylbenzoate?
The canonical SMILES for ethyl 4-cyano-2-hydroxy-3-methylbenzoate is CCOC(=O)c1ccc(C#N)c(C)c1O.
What is the InChIKey of ethyl 4-cyano-2-hydroxy-3-methylbenzoate?
The InChIKey is HBKSPBKPXVATMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-3-15-11(14)9-5-4-8(6-12)7(2)10(9)13/h4-5,13H,3H2,1-2H3.
What are the key properties of ethyl 4-cyano-2-hydroxy-3-methylbenzoate?
ethyl 4-cyano-2-hydroxy-3-methylbenzoate has a molecular weight of 205.21 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-2-hydroxy-3-methylbenzoate is sourced from PubChem (CID 131505282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).