methyl 3,5-dicyano-4-hydroxybenzoate

C10H6N2O3 — CID 155291053

IUPACmethyl 3,5-dicyano-4-hydroxybenzoate
SMILESCOC(=O)c1cc(C#N)c(O)c(C#N)c1
InChIInChI=1S/C10H6N2O3/c1-15-10(14)6-2-7(4-11)9(13)8(3-6)5-12/h2-3,13H,1H3
InChIKeySZMDLIOIVAWRSK-UHFFFAOYSA-N
MW202.17 g/mol
LogP0.92
Rot. Bonds1

About methyl 3,5-dicyano-4-hydroxybenzoate

methyl 3,5-dicyano-4-hydroxybenzoate (PubChem CID 155291053) has the molecular formula C10H6N2O3 and a molecular weight of 202.17 g/mol. Its IUPAC name is methyl 3,5-dicyano-4-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3,5-dicyano-4-hydroxybenzoate
PubChem CID155291053
Molecular FormulaC10H6N2O3
Molecular Weight202.17 g/mol
Exact Mass202.04
IUPAC Namemethyl 3,5-dicyano-4-hydroxybenzoate
SMILESCOC(=O)c1cc(C#N)c(O)c(C#N)c1
InChIInChI=1S/C10H6N2O3/c1-15-10(14)6-2-7(4-11)9(13)8(3-6)5-12/h2-3,13H,1H3
InChIKeySZMDLIOIVAWRSK-UHFFFAOYSA-N
XLogP0.92
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.17
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-cyano-4-hydroxy-5-(trifluoromethoxy)benzoate
CID 134647597
methyl 3-amino-5-cyano-4-methylbenzoate
CID 162342400
dimethyl 2-cyanobenzene-1,4-dicarboxylate
CID 604834
methyl 3-cyano-5-fluoro-2-hydroxybenzoate
CID 130951356
methyl 3-cyano-5-(hydroxymethyl)-4-methylbenzoate
CID 131490749
methyl 3-cyano-4,5-bis(trifluoromethyl)benzoate
CID 134645665
methyl 2-cyano-6-hydroxy-4-methylbenzoate
CID 130822835
methyl 3-cyano-5-cyclopropyl-4-methoxybenzoate;methyl 3-cyano-4-hydroxy-5-iodobenzoate
CID 161230734
ethyl 3-cyano-4-hydroxy-5-methoxybenzoate
CID 134644106
methyl 3-cyano-4-hydroxybenzoate;methyl 3-cyano-4-methoxybenzoate
CID 67553335
methyl 3-cyano-4-ethyl-5-(hydroxymethyl)benzoate
CID 134613707
methyl 4-chloro-3-cyano-5-(trifluoromethyl)benzoate
CID 134646252

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dicyano-4-hydroxybenzoate?
The IUPAC name of methyl 3,5-dicyano-4-hydroxybenzoate (CID 155291053) is methyl 3,5-dicyano-4-hydroxybenzoate.
What is the SMILES notation for methyl 3,5-dicyano-4-hydroxybenzoate?
The canonical SMILES for methyl 3,5-dicyano-4-hydroxybenzoate is COC(=O)c1cc(C#N)c(O)c(C#N)c1.
What is the InChIKey of methyl 3,5-dicyano-4-hydroxybenzoate?
The InChIKey is SZMDLIOIVAWRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2O3/c1-15-10(14)6-2-7(4-11)9(13)8(3-6)5-12/h2-3,13H,1H3.
What are the key properties of methyl 3,5-dicyano-4-hydroxybenzoate?
methyl 3,5-dicyano-4-hydroxybenzoate has a molecular weight of 202.17 g/mol, XLogP of 0.92, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dicyano-4-hydroxybenzoate is sourced from PubChem (CID 155291053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).