methyl 3-(dicyanomethyl)-4-hydroxybenzoate

C11H8N2O3 — CID 135044304

IUPACmethyl 3-(dicyanomethyl)-4-hydroxybenzoate
SMILESCOC(=O)c1ccc(O)c(C(C#N)C#N)c1
InChIInChI=1S/C11H8N2O3/c1-16-11(15)7-2-3-10(14)9(4-7)8(5-12)6-13/h2-4,8,14H,1H3
InChIKeyPDBZPCUMNLPFOL-UHFFFAOYSA-N
MW216.20 g/mol
LogP1.31
Rot. Bonds2

About methyl 3-(dicyanomethyl)-4-hydroxybenzoate

methyl 3-(dicyanomethyl)-4-hydroxybenzoate (PubChem CID 135044304) has the molecular formula C11H8N2O3 and a molecular weight of 216.20 g/mol. Its IUPAC name is methyl 3-(dicyanomethyl)-4-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-(dicyanomethyl)-4-hydroxybenzoate
PubChem CID135044304
Molecular FormulaC11H8N2O3
Molecular Weight216.20 g/mol
Exact Mass216.05
IUPAC Namemethyl 3-(dicyanomethyl)-4-hydroxybenzoate
SMILESCOC(=O)c1ccc(O)c(C(C#N)C#N)c1
InChIInChI=1S/C11H8N2O3/c1-16-11(15)7-2-3-10(14)9(4-7)8(5-12)6-13/h2-4,8,14H,1H3
InChIKeyPDBZPCUMNLPFOL-UHFFFAOYSA-N
XLogP1.31
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(3-chloro-1,2-dihydroxypropyl)-4-hydroxybenzoate
CID 171862640
methyl 3-cyano-4-hydroxybenzoate;methyl 3-cyano-4-methoxybenzoate
CID 67553335
dimethyl 4-hydroxybenzene-1,3-dicarboxylate;ethane
CID 143860036
methyl 4-(3-cyano-1,2-dihydroxypropyl)-3-hydroxybenzoate
CID 171902116
methyl 4-hydroxy-3-[(1R)-3-hydroxy-1-phenylpropyl]benzoate
CID 121230691
ethane;methyl 3-bromo-4-hydroxybenzoate
CID 143655068
methyl 3-hydroxy-4-[(2-hydroxy-4-methoxycarbonylphenyl)disulfanyl]benzoate
CID 22351628
methyl 2-chloro-3-(dicyanomethyl)quinoxaline-6-carboxylate
CID 168731145
methyl 4-hydroxy-3-methylbenzoate;propane
CID 145380615
4-O-[(1R)-1-cyanoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239616
dimethyl 2-cyanobenzene-1,4-dicarboxylate
CID 604834
methyl 4-(2-cyanoethenyl)-3-hydroxybenzoate
CID 163217030

Frequently Asked Questions

What is the IUPAC name of methyl 3-(dicyanomethyl)-4-hydroxybenzoate?
The IUPAC name of methyl 3-(dicyanomethyl)-4-hydroxybenzoate (CID 135044304) is methyl 3-(dicyanomethyl)-4-hydroxybenzoate.
What is the SMILES notation for methyl 3-(dicyanomethyl)-4-hydroxybenzoate?
The canonical SMILES for methyl 3-(dicyanomethyl)-4-hydroxybenzoate is COC(=O)c1ccc(O)c(C(C#N)C#N)c1.
What is the InChIKey of methyl 3-(dicyanomethyl)-4-hydroxybenzoate?
The InChIKey is PDBZPCUMNLPFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O3/c1-16-11(15)7-2-3-10(14)9(4-7)8(5-12)6-13/h2-4,8,14H,1H3.
What are the key properties of methyl 3-(dicyanomethyl)-4-hydroxybenzoate?
methyl 3-(dicyanomethyl)-4-hydroxybenzoate has a molecular weight of 216.20 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(dicyanomethyl)-4-hydroxybenzoate is sourced from PubChem (CID 135044304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).