methyl 5-cyano-2-hydroxybenzoate;methyl 5-cyano-2-(2-methoxyethoxy)benzoate

C21H20N2O7 — CID 68720166

IUPACmethyl 5-cyano-2-hydroxybenzoate;methyl 5-cyano-2-(2-methoxyethoxy)benzoate
SMILESCOC(=O)c1cc(C#N)ccc1O.COCCOc1ccc(C#N)cc1C(=O)OC
InChIInChI=1S/C12H13NO4.C9H7NO3/c1-15-5-6-17-11-4-3-9(8-13)7-10(11)12(14)16-2;1-13-9(12)7-4-6(5-10)2-3-8(7)11/h3-4,7H,5-6H2,1-2H3;2-4,11H,1H3
InChIKeyBYNVBNPVCYVCRH-UHFFFAOYSA-N
MW412.40 g/mol
LogP2.42
Rot. Bonds6

About methyl 5-cyano-2-hydroxybenzoate;methyl 5-cyano-2-(2-methoxyethoxy)benzoate

methyl 5-cyano-2-hydroxybenzoate;methyl 5-cyano-2-(2-methoxyethoxy)benzoate (PubChem CID 68720166) has the molecular formula C21H20N2O7 and a molecular weight of 412.40 g/mol. Its IUPAC name is methyl 5-cyano-2-hydroxybenzoate;methyl 5-cyano-2-(2-methoxyethoxy)benzoate.

Molecular Properties

Compound Namemethyl 5-cyano-2-hydroxybenzoate;methyl 5-cyano-2-(2-methoxyethoxy)benzoate
PubChem CID68720166
Molecular FormulaC21H20N2O7
Molecular Weight412.40 g/mol
Exact Mass412.13
IUPAC Namemethyl 5-cyano-2-hydroxybenzoate;methyl 5-cyano-2-(2-methoxyethoxy)benzoate
SMILESCOC(=O)c1cc(C#N)ccc1O.COCCOc1ccc(C#N)cc1C(=O)OC
InChIInChI=1S/C12H13NO4.C9H7NO3/c1-15-5-6-17-11-4-3-9(8-13)7-10(11)12(14)16-2;1-13-9(12)7-4-6(5-10)2-3-8(7)11/h3-4,7H,5-6H2,1-2H3;2-4,11H,1H3
InChIKeyBYNVBNPVCYVCRH-UHFFFAOYSA-N
XLogP2.42
TPSA138.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 5-cyano-2-hydroxybenzoate;methyl 5-cyano-2-(2-methoxyethoxy)benzoate 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 5-cyano-2-hydroxybenzoate
CID 10583428
methyl 3-cyano-4-(2-methoxyethoxy)benzoate
CID 163228135
methyl 2-chloro-5-cyanobenzoate
CID 16659388
methyl 2-hydroxy-5-(3-hydroxyprop-1-ynyl)benzoate
CID 169485432
methyl 3-hydroxy-4-(2-methoxyethoxy)benzoate
CID 141235728
ethyl 5-cyano-2-methoxybenzoate
CID 117275313
3-bromo-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzonitrile
CID 104561498
5-cyano-2-ethoxybenzoic acid
CID 51712745
N-[(4-cyanophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17355897
4-hydroxy-3-propoxybenzonitrile
CID 142309388
methyl 5-cyano-2-(trifluoromethyl)benzoate
CID 71060125
methyl 2-hydroxy-5-(2-trimethylsilylethynyl)benzoate
CID 19423395

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-2-hydroxybenzoate;methyl 5-cyano-2-(2-methoxyethoxy)benzoate?
The IUPAC name of methyl 5-cyano-2-hydroxybenzoate;methyl 5-cyano-2-(2-methoxyethoxy)benzoate (CID 68720166) is methyl 5-cyano-2-hydroxybenzoate;methyl 5-cyano-2-(2-methoxyethoxy)benzoate.
What is the SMILES notation for methyl 5-cyano-2-hydroxybenzoate;methyl 5-cyano-2-(2-methoxyethoxy)benzoate?
The canonical SMILES for methyl 5-cyano-2-hydroxybenzoate;methyl 5-cyano-2-(2-methoxyethoxy)benzoate is COC(=O)c1cc(C#N)ccc1O.COCCOc1ccc(C#N)cc1C(=O)OC.
What is the InChIKey of methyl 5-cyano-2-hydroxybenzoate;methyl 5-cyano-2-(2-methoxyethoxy)benzoate?
The InChIKey is BYNVBNPVCYVCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4.C9H7NO3/c1-15-5-6-17-11-4-3-9(8-13)7-10(11)12(14)16-2;1-13-9(12)7-4-6(5-10)2-3-8(7)11/h3-4,7H,5-6H2,1-2H3;2-4,11H,1H3.
What are the key properties of methyl 5-cyano-2-hydroxybenzoate;methyl 5-cyano-2-(2-methoxyethoxy)benzoate?
methyl 5-cyano-2-hydroxybenzoate;methyl 5-cyano-2-(2-methoxyethoxy)benzoate has a molecular weight of 412.40 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-2-hydroxybenzoate;methyl 5-cyano-2-(2-methoxyethoxy)benzoate is sourced from PubChem (CID 68720166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).