methyl 5-cyano-4-ethyl-2-methoxybenzoate

C12H13NO3 — CID 134613373

IUPACmethyl 5-cyano-4-ethyl-2-methoxybenzoate
SMILESCCc1cc(OC)c(C(=O)OC)cc1C#N
InChIInChI=1S/C12H13NO3/c1-4-8-6-11(15-2)10(12(14)16-3)5-9(8)7-13/h5-6H,4H2,1-3H3
InChIKeyUGWUDRRILDGONB-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.92
Rot. Bonds3

About methyl 5-cyano-4-ethyl-2-methoxybenzoate

methyl 5-cyano-4-ethyl-2-methoxybenzoate (PubChem CID 134613373) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is methyl 5-cyano-4-ethyl-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-cyano-4-ethyl-2-methoxybenzoate
PubChem CID134613373
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Namemethyl 5-cyano-4-ethyl-2-methoxybenzoate
SMILESCCc1cc(OC)c(C(=O)OC)cc1C#N
InChIInChI=1S/C12H13NO3/c1-4-8-6-11(15-2)10(12(14)16-3)5-9(8)7-13/h5-6H,4H2,1-3H3
InChIKeyUGWUDRRILDGONB-UHFFFAOYSA-N
XLogP1.92
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-cyano-4-ethyl-2-methoxybenzoate
CID 134614242
methyl 5-(chloromethyl)-4-cyano-2-methoxybenzoate
CID 131373859
methyl 2-cyano-4,5-diethylbenzoate
CID 134614015
methyl 4-cyano-5-iodo-2-methoxybenzoate
CID 131602353
methyl 2-cyano-4-(hydroxymethyl)-5-methoxybenzoate
CID 134647481
4-(chloromethyl)-5-cyano-2-methoxybenzoic acid
CID 131530337
methyl 4-(bromomethyl)-5-cyano-2-(difluoromethoxy)benzoate
CID 134645971
methyl 5-(chloromethyl)-2-cyano-4-methoxybenzoate
CID 131373857
methyl 5-(bromomethyl)-2-cyano-4-methoxybenzoate
CID 131569044
methyl 5-chloro-4-cyano-2-ethylbenzoate
CID 134613450
methyl 4-cyano-3-ethyl-5-methoxybenzoate
CID 134613499
methyl 5-cyano-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 172643994

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-4-ethyl-2-methoxybenzoate?
The IUPAC name of methyl 5-cyano-4-ethyl-2-methoxybenzoate (CID 134613373) is methyl 5-cyano-4-ethyl-2-methoxybenzoate.
What is the SMILES notation for methyl 5-cyano-4-ethyl-2-methoxybenzoate?
The canonical SMILES for methyl 5-cyano-4-ethyl-2-methoxybenzoate is CCc1cc(OC)c(C(=O)OC)cc1C#N.
What is the InChIKey of methyl 5-cyano-4-ethyl-2-methoxybenzoate?
The InChIKey is UGWUDRRILDGONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-4-8-6-11(15-2)10(12(14)16-3)5-9(8)7-13/h5-6H,4H2,1-3H3.
What are the key properties of methyl 5-cyano-4-ethyl-2-methoxybenzoate?
methyl 5-cyano-4-ethyl-2-methoxybenzoate has a molecular weight of 219.24 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-4-ethyl-2-methoxybenzoate is sourced from PubChem (CID 134613373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).