methyl 4-cyano-3-ethyl-5-methoxybenzoate

C12H13NO3 — CID 134613499

IUPACmethyl 4-cyano-3-ethyl-5-methoxybenzoate
SMILESCCc1cc(C(=O)OC)cc(OC)c1C#N
InChIInChI=1S/C12H13NO3/c1-4-8-5-9(12(14)16-3)6-11(15-2)10(8)7-13/h5-6H,4H2,1-3H3
InChIKeyRZVOFTKUOVPFKM-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.92
Rot. Bonds3

About methyl 4-cyano-3-ethyl-5-methoxybenzoate

methyl 4-cyano-3-ethyl-5-methoxybenzoate (PubChem CID 134613499) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is methyl 4-cyano-3-ethyl-5-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-cyano-3-ethyl-5-methoxybenzoate
PubChem CID134613499
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Namemethyl 4-cyano-3-ethyl-5-methoxybenzoate
SMILESCCc1cc(C(=O)OC)cc(OC)c1C#N
InChIInChI=1S/C12H13NO3/c1-4-8-5-9(12(14)16-3)6-11(15-2)10(8)7-13/h5-6H,4H2,1-3H3
InChIKeyRZVOFTKUOVPFKM-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

4-cyano-3-ethyl-5-methoxybenzoic acid
CID 131475203
methyl 4-cyano-3-ethyl-5-iodobenzoate
CID 131410878
methyl 3-chloro-4-cyano-5-ethylbenzoate
CID 134613804
methyl 3-bromo-4-cyano-5-methoxybenzoate
CID 131390376
methyl 4-cyano-3-(difluoromethyl)-5-methoxybenzoate
CID 134646931
methyl 5-cyano-4-ethyl-2-methoxybenzoate
CID 134613373
ethyl 4-cyano-3-fluoro-5-methoxybenzoate
CID 134644139
ethyl 3-chloro-4-cyano-5-methoxybenzoate
CID 134651004
methyl 4-cyano-3-fluoro-5-(hydroxymethyl)benzoate
CID 131530370
methyl 3-cyano-4-ethyl-5-(hydroxymethyl)benzoate
CID 134613707
methyl 3-(bromomethyl)-4-cyano-5-sulfanylbenzoate
CID 134646019
dimethyl 5-(cyanomethoxy)benzene-1,3-dicarboxylate
CID 8536461

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-3-ethyl-5-methoxybenzoate?
The IUPAC name of methyl 4-cyano-3-ethyl-5-methoxybenzoate (CID 134613499) is methyl 4-cyano-3-ethyl-5-methoxybenzoate.
What is the SMILES notation for methyl 4-cyano-3-ethyl-5-methoxybenzoate?
The canonical SMILES for methyl 4-cyano-3-ethyl-5-methoxybenzoate is CCc1cc(C(=O)OC)cc(OC)c1C#N.
What is the InChIKey of methyl 4-cyano-3-ethyl-5-methoxybenzoate?
The InChIKey is RZVOFTKUOVPFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-4-8-5-9(12(14)16-3)6-11(15-2)10(8)7-13/h5-6H,4H2,1-3H3.
What are the key properties of methyl 4-cyano-3-ethyl-5-methoxybenzoate?
methyl 4-cyano-3-ethyl-5-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 4-cyano-3-ethyl-5-methoxybenzoate is sourced from PubChem (CID 134613499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).