ethyl 3-cyano-5-(methoxymethyl)benzoate

C12H13NO3 — CID 22996220

IUPACethyl 3-cyano-5-(methoxymethyl)benzoate
SMILESCCOC(=O)c1cc(C#N)cc(COC)c1
InChIInChI=1S/C12H13NO3/c1-3-16-12(14)11-5-9(7-13)4-10(6-11)8-15-2/h4-6H,3,8H2,1-2H3
InChIKeyYFUUWJWQXKAFOB-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.88
Rot. Bonds4

About ethyl 3-cyano-5-(methoxymethyl)benzoate

ethyl 3-cyano-5-(methoxymethyl)benzoate (PubChem CID 22996220) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is ethyl 3-cyano-5-(methoxymethyl)benzoate.

Molecular Properties

Compound Nameethyl 3-cyano-5-(methoxymethyl)benzoate
PubChem CID22996220
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Nameethyl 3-cyano-5-(methoxymethyl)benzoate
SMILESCCOC(=O)c1cc(C#N)cc(COC)c1
InChIInChI=1S/C12H13NO3/c1-3-16-12(14)11-5-9(7-13)4-10(6-11)8-15-2/h4-6H,3,8H2,1-2H3
InChIKeyYFUUWJWQXKAFOB-UHFFFAOYSA-N
XLogP1.88
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethoxycarbonyl-5-(methoxymethyl)benzoic acid
CID 69129941
ethyl 3-cyano-5-ethylsulfanylbenzoate
CID 91876057
diethyl 5-[(4-cyanophenyl)methoxy]benzene-1,3-dicarboxylate
CID 7643441
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
3-amino-5-(methoxymethyl)benzonitrile
CID 69129586
ethyl 3-(methoxymethyl)-5-[methyl(propyl)carbamoyl]benzoate
CID 68814471
ethane;ethyl 5-cyanopyridine-3-carboxylate
CID 145385789
ethyl 4-cyano-2,6-dimethylbenzoate
CID 134614514
diethyl 5-(ethylperoxymethyl)benzene-1,3-dicarboxylate
CID 59899867
ethyl 2-[3-methoxy-5-(methoxymethyl)phenyl]-2-oxoacetate
CID 117383434
ethyl 4-cyano-2,6-diethylbenzoate
CID 134614516
ethyl 4-(4-cyanobenzoyl)benzoate
CID 11471481

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-5-(methoxymethyl)benzoate?
The IUPAC name of ethyl 3-cyano-5-(methoxymethyl)benzoate (CID 22996220) is ethyl 3-cyano-5-(methoxymethyl)benzoate.
What is the SMILES notation for ethyl 3-cyano-5-(methoxymethyl)benzoate?
The canonical SMILES for ethyl 3-cyano-5-(methoxymethyl)benzoate is CCOC(=O)c1cc(C#N)cc(COC)c1.
What is the InChIKey of ethyl 3-cyano-5-(methoxymethyl)benzoate?
The InChIKey is YFUUWJWQXKAFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-3-16-12(14)11-5-9(7-13)4-10(6-11)8-15-2/h4-6H,3,8H2,1-2H3.
What are the key properties of ethyl 3-cyano-5-(methoxymethyl)benzoate?
ethyl 3-cyano-5-(methoxymethyl)benzoate has a molecular weight of 219.24 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-5-(methoxymethyl)benzoate is sourced from PubChem (CID 22996220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).