methyl 5-[cyano(hydroxy)methyl]-2-methoxybenzoate

C11H11NO4 — CID 19261483

IUPACmethyl 5-[cyano(hydroxy)methyl]-2-methoxybenzoate
SMILESCOC(=O)c1cc(C(O)C#N)ccc1OC
InChIInChI=1S/C11H11NO4/c1-15-10-4-3-7(9(13)6-12)5-8(10)11(14)16-2/h3-5,9,13H,1-2H3
InChIKeyYFOPGEIKKQIHEB-UHFFFAOYSA-N
MW221.21 g/mol
LogP1.04
Rot. Bonds3

About methyl 5-[cyano(hydroxy)methyl]-2-methoxybenzoate

methyl 5-[cyano(hydroxy)methyl]-2-methoxybenzoate (PubChem CID 19261483) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is methyl 5-[cyano(hydroxy)methyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-[cyano(hydroxy)methyl]-2-methoxybenzoate
PubChem CID19261483
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Namemethyl 5-[cyano(hydroxy)methyl]-2-methoxybenzoate
SMILESCOC(=O)c1cc(C(O)C#N)ccc1OC
InChIInChI=1S/C11H11NO4/c1-15-10-4-3-7(9(13)6-12)5-8(10)11(14)16-2/h3-5,9,13H,1-2H3
InChIKeyYFOPGEIKKQIHEB-UHFFFAOYSA-N
XLogP1.04
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[cyano(hydroxy)methyl]-2-ethoxybenzoate
CID 71347538
[2-acetyloxy-4-[cyano(hydroxy)methyl]phenyl] acetate
CID 154122204
methyl 2-(2,2-difluoroethoxy)-5-(1-hydroxyethyl)benzoate
CID 166001159
ethane;methyl 2-methoxy-5-(4-methylphenyl)benzoate
CID 143170462
ethane;methyl 4-[cyano-(3,4-dimethoxyphenyl)methyl]pyridine-3-carboxylate
CID 155598163
methyl 2-methoxy-5-methylsulfinylbenzoate
CID 18464431
4-methoxy-3-methoxycarbonylbenzenesulfinic acid
CID 165455471
1-[5-(1-fluoroethyl)-2-methoxyphenyl]ethanone
CID 84666890
methyl 4-[(1R)-1-hydroxy-2-methoxyethyl]-2-methoxybenzoate
CID 135189064
methyl 5-(difluoromethyl)-2-(trifluoromethoxy)benzoate
CID 170998929
methyl 2-cyano-2-(4-methoxy-3-methylphenyl)acetate
CID 82114134
methyl 2-methoxy-5-(4-nitrophenyl)benzoate
CID 69207939

Frequently Asked Questions

What is the IUPAC name of methyl 5-[cyano(hydroxy)methyl]-2-methoxybenzoate?
The IUPAC name of methyl 5-[cyano(hydroxy)methyl]-2-methoxybenzoate (CID 19261483) is methyl 5-[cyano(hydroxy)methyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 5-[cyano(hydroxy)methyl]-2-methoxybenzoate?
The canonical SMILES for methyl 5-[cyano(hydroxy)methyl]-2-methoxybenzoate is COC(=O)c1cc(C(O)C#N)ccc1OC.
What is the InChIKey of methyl 5-[cyano(hydroxy)methyl]-2-methoxybenzoate?
The InChIKey is YFOPGEIKKQIHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-15-10-4-3-7(9(13)6-12)5-8(10)11(14)16-2/h3-5,9,13H,1-2H3.
What are the key properties of methyl 5-[cyano(hydroxy)methyl]-2-methoxybenzoate?
methyl 5-[cyano(hydroxy)methyl]-2-methoxybenzoate has a molecular weight of 221.21 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[cyano(hydroxy)methyl]-2-methoxybenzoate is sourced from PubChem (CID 19261483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).