methyl 3-cyano-4-hydroxybenzoate;methyl 3-cyano-4-methoxybenzoate

C19H16N2O6 — CID 67553335

IUPACmethyl 3-cyano-4-hydroxybenzoate;methyl 3-cyano-4-methoxybenzoate
SMILESCOC(=O)c1ccc(O)c(C#N)c1.COC(=O)c1ccc(OC)c(C#N)c1
InChIInChI=1S/C10H9NO3.C9H7NO3/c1-13-9-4-3-7(10(12)14-2)5-8(9)6-11;1-13-9(12)6-2-3-8(11)7(4-6)5-10/h3-5H,1-2H3;2-4,11H,1H3
InChIKeyZNCKXCUNLDIVTG-UHFFFAOYSA-N
MW368.35 g/mol
LogP2.40
Rot. Bonds3

About methyl 3-cyano-4-hydroxybenzoate;methyl 3-cyano-4-methoxybenzoate

methyl 3-cyano-4-hydroxybenzoate;methyl 3-cyano-4-methoxybenzoate (PubChem CID 67553335) has the molecular formula C19H16N2O6 and a molecular weight of 368.35 g/mol. Its IUPAC name is methyl 3-cyano-4-hydroxybenzoate;methyl 3-cyano-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-cyano-4-hydroxybenzoate;methyl 3-cyano-4-methoxybenzoate
PubChem CID67553335
Molecular FormulaC19H16N2O6
Molecular Weight368.35 g/mol
Exact Mass368.10
IUPAC Namemethyl 3-cyano-4-hydroxybenzoate;methyl 3-cyano-4-methoxybenzoate
SMILESCOC(=O)c1ccc(O)c(C#N)c1.COC(=O)c1ccc(OC)c(C#N)c1
InChIInChI=1S/C10H9NO3.C9H7NO3/c1-13-9-4-3-7(10(12)14-2)5-8(9)6-11;1-13-9(12)6-2-3-8(11)7(4-6)5-10/h3-5H,1-2H3;2-4,11H,1H3
InChIKeyZNCKXCUNLDIVTG-UHFFFAOYSA-N
XLogP2.40
TPSA129.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-cyano-4-hydroxybenzoate;methyl 3-cyano-4-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-cyano-4-(2-methoxyethoxy)benzoate
CID 163228135
dimethyl 2-cyanobenzene-1,4-dicarboxylate
CID 604834
2-methoxy-5-propanoylbenzonitrile
CID 39238144
methyl 2-amino-3-cyano-6-methoxybenzoate
CID 178130883
methyl 4-methoxy-3-(3-sulfanylprop-1-ynyl)benzoate
CID 169487411
methyl 4-(3-cyano-4-methoxyphenyl)-4-oxobutanoate
CID 65336300
methyl 3,5-dicyano-4-hydroxybenzoate
CID 155291053
3-cyano-4-methoxy-N-phenylbenzamide
CID 18626252
methyl 3-bromo-4-propan-2-yloxybenzoate;methyl 3-cyano-4-propan-2-yloxybenzoate
CID 159350911
methyl 3-acetyl-4-methoxybenzoate
CID 10798398
methyl 3-cyano-4-nitrosobenzoate
CID 144844976
N-(3-cyano-4-methoxyphenyl)acetamide
CID 5070081

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-4-hydroxybenzoate;methyl 3-cyano-4-methoxybenzoate?
The IUPAC name of methyl 3-cyano-4-hydroxybenzoate;methyl 3-cyano-4-methoxybenzoate (CID 67553335) is methyl 3-cyano-4-hydroxybenzoate;methyl 3-cyano-4-methoxybenzoate.
What is the SMILES notation for methyl 3-cyano-4-hydroxybenzoate;methyl 3-cyano-4-methoxybenzoate?
The canonical SMILES for methyl 3-cyano-4-hydroxybenzoate;methyl 3-cyano-4-methoxybenzoate is COC(=O)c1ccc(O)c(C#N)c1.COC(=O)c1ccc(OC)c(C#N)c1.
What is the InChIKey of methyl 3-cyano-4-hydroxybenzoate;methyl 3-cyano-4-methoxybenzoate?
The InChIKey is ZNCKXCUNLDIVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3.C9H7NO3/c1-13-9-4-3-7(10(12)14-2)5-8(9)6-11;1-13-9(12)6-2-3-8(11)7(4-6)5-10/h3-5H,1-2H3;2-4,11H,1H3.
What are the key properties of methyl 3-cyano-4-hydroxybenzoate;methyl 3-cyano-4-methoxybenzoate?
methyl 3-cyano-4-hydroxybenzoate;methyl 3-cyano-4-methoxybenzoate has a molecular weight of 368.35 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-4-hydroxybenzoate;methyl 3-cyano-4-methoxybenzoate is sourced from PubChem (CID 67553335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).