methyl 2-(2-cyano-4,5-dihydroxyphenyl)acetate

C10H9NO4 — CID 131304659

IUPACmethyl 2-(2-cyano-4,5-dihydroxyphenyl)acetate
SMILESCOC(=O)Cc1cc(O)c(O)cc1C#N
InChIInChI=1S/C10H9NO4/c1-15-10(14)4-6-2-8(12)9(13)3-7(6)5-11/h2-3,12-13H,4H2,1H3
InChIKeyLUAMHMZYRQHYIL-UHFFFAOYSA-N
MW207.19 g/mol
LogP0.68
Rot. Bonds2

About methyl 2-(2-cyano-4,5-dihydroxyphenyl)acetate

methyl 2-(2-cyano-4,5-dihydroxyphenyl)acetate (PubChem CID 131304659) has the molecular formula C10H9NO4 and a molecular weight of 207.19 g/mol. Its IUPAC name is methyl 2-(2-cyano-4,5-dihydroxyphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-cyano-4,5-dihydroxyphenyl)acetate
PubChem CID131304659
Molecular FormulaC10H9NO4
Molecular Weight207.19 g/mol
Exact Mass207.05
IUPAC Namemethyl 2-(2-cyano-4,5-dihydroxyphenyl)acetate
SMILESCOC(=O)Cc1cc(O)c(O)cc1C#N
InChIInChI=1S/C10H9NO4/c1-15-10(14)4-6-2-8(12)9(13)3-7(6)5-11/h2-3,12-13H,4H2,1H3
InChIKeyLUAMHMZYRQHYIL-UHFFFAOYSA-N
XLogP0.68
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-(aminomethyl)-5-cyano-2-hydroxyphenyl]acetate
CID 134658267
methyl 2-(5-bromo-4-cyano-2-hydroxyphenyl)acetate
CID 131576437
methyl 2-(4-chloro-2-cyano-5-sulfanylphenyl)acetate
CID 134640305
methyl 2-(2-cyano-4-methoxyphenyl)acetate
CID 67407512
methyl 2-[5-(aminomethyl)-4-bromo-2-cyanophenyl]acetate
CID 134658085
methyl 2-[5-(bromomethyl)-2-cyano-4-sulfanylphenyl]acetate
CID 134640257
methyl 2-[5-(aminomethyl)-2-cyano-4-methoxyphenyl]acetate
CID 134640501
ethyl 2-(2-cyano-5-hydroxy-4-methylphenyl)acetate
CID 134632229
methyl 2-(4-cyano-2,5-difluorophenyl)acetate
CID 86694454
methyl 2-(4-chloro-2-cyano-5-nitrophenyl)acetate
CID 171029956
methyl 2-(5-amino-2-cyano-4-nitrophenyl)acetate
CID 171013547
methyl 2-[5-(chloromethyl)-4-cyano-2-methylphenyl]acetate
CID 131372810

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-cyano-4,5-dihydroxyphenyl)acetate?
The IUPAC name of methyl 2-(2-cyano-4,5-dihydroxyphenyl)acetate (CID 131304659) is methyl 2-(2-cyano-4,5-dihydroxyphenyl)acetate.
What is the SMILES notation for methyl 2-(2-cyano-4,5-dihydroxyphenyl)acetate?
The canonical SMILES for methyl 2-(2-cyano-4,5-dihydroxyphenyl)acetate is COC(=O)Cc1cc(O)c(O)cc1C#N.
What is the InChIKey of methyl 2-(2-cyano-4,5-dihydroxyphenyl)acetate?
The InChIKey is LUAMHMZYRQHYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4/c1-15-10(14)4-6-2-8(12)9(13)3-7(6)5-11/h2-3,12-13H,4H2,1H3.
What are the key properties of methyl 2-(2-cyano-4,5-dihydroxyphenyl)acetate?
methyl 2-(2-cyano-4,5-dihydroxyphenyl)acetate has a molecular weight of 207.19 g/mol, XLogP of 0.68, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-cyano-4,5-dihydroxyphenyl)acetate is sourced from PubChem (CID 131304659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).