methyl 2-cyano-3-ethyl-6-hydroxybenzoate

C11H11NO3 — CID 131598909

IUPACmethyl 2-cyano-3-ethyl-6-hydroxybenzoate
SMILESCCc1ccc(O)c(C(=O)OC)c1C#N
InChIInChI=1S/C11H11NO3/c1-3-7-4-5-9(13)10(8(7)6-12)11(14)15-2/h4-5,13H,3H2,1-2H3
InChIKeyOXAHYUAKCBNQMJ-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.61
Rot. Bonds2

About methyl 2-cyano-3-ethyl-6-hydroxybenzoate

methyl 2-cyano-3-ethyl-6-hydroxybenzoate (PubChem CID 131598909) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is methyl 2-cyano-3-ethyl-6-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 2-cyano-3-ethyl-6-hydroxybenzoate
PubChem CID131598909
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Namemethyl 2-cyano-3-ethyl-6-hydroxybenzoate
SMILESCCc1ccc(O)c(C(=O)OC)c1C#N
InChIInChI=1S/C11H11NO3/c1-3-7-4-5-9(13)10(8(7)6-12)11(14)15-2/h4-5,13H,3H2,1-2H3
InChIKeyOXAHYUAKCBNQMJ-UHFFFAOYSA-N
XLogP1.61
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 ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 6-(chloromethyl)-2-cyano-3-ethylbenzoate
CID 131401645
2-cyano-3-ethyl-6-hydroxybenzoic acid
CID 118994597
methyl 2-cyano-3-hydroxy-6-(hydroxymethyl)benzoate
CID 131531958
ethyl 3-(bromomethyl)-2-cyano-6-hydroxybenzoate
CID 131459529
methyl 6-cyano-2,3-diethylbenzoate
CID 134613355
methyl 2-cyano-3-ethylbenzoate
CID 129259589
methyl 3-cyano-2-ethyl-4-(hydroxymethyl)benzoate
CID 134613772
ethyl 2-cyano-6-hydroxy-3-sulfanylbenzoate
CID 134641603
methyl 2-cyano-4-ethyl-3-(hydroxymethyl)benzoate
CID 134614001
2-(3-cyano-4-ethyl-2-hydroxyphenyl)acetic acid
CID 131527125
methyl 2-(2-bromo-3-cyano-4-ethylphenyl)acetate
CID 134614121
methyl 3-(aminomethyl)-6-cyano-2-ethylbenzoate
CID 134613829

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-3-ethyl-6-hydroxybenzoate?
The IUPAC name of methyl 2-cyano-3-ethyl-6-hydroxybenzoate (CID 131598909) is methyl 2-cyano-3-ethyl-6-hydroxybenzoate.
What is the SMILES notation for methyl 2-cyano-3-ethyl-6-hydroxybenzoate?
The canonical SMILES for methyl 2-cyano-3-ethyl-6-hydroxybenzoate is CCc1ccc(O)c(C(=O)OC)c1C#N.
What is the InChIKey of methyl 2-cyano-3-ethyl-6-hydroxybenzoate?
The InChIKey is OXAHYUAKCBNQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-3-7-4-5-9(13)10(8(7)6-12)11(14)15-2/h4-5,13H,3H2,1-2H3.
What are the key properties of methyl 2-cyano-3-ethyl-6-hydroxybenzoate?
methyl 2-cyano-3-ethyl-6-hydroxybenzoate has a molecular weight of 205.21 g/mol, XLogP of 1.61, 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-ethyl-6-hydroxybenzoate is sourced from PubChem (CID 131598909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).