methyl 2-cyano-3-ethyl-4-methoxybenzoate

C12H13NO3 — CID 134614049

IUPACmethyl 2-cyano-3-ethyl-4-methoxybenzoate
SMILESCCc1c(OC)ccc(C(=O)OC)c1C#N
InChIInChI=1S/C12H13NO3/c1-4-8-10(7-13)9(12(14)16-3)5-6-11(8)15-2/h5-6H,4H2,1-3H3
InChIKeyTULXNBFHZZIBOI-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.92
Rot. Bonds3

About methyl 2-cyano-3-ethyl-4-methoxybenzoate

methyl 2-cyano-3-ethyl-4-methoxybenzoate (PubChem CID 134614049) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is methyl 2-cyano-3-ethyl-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 2-cyano-3-ethyl-4-methoxybenzoate
PubChem CID134614049
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Namemethyl 2-cyano-3-ethyl-4-methoxybenzoate
SMILESCCc1c(OC)ccc(C(=O)OC)c1C#N
InChIInChI=1S/C12H13NO3/c1-4-8-10(7-13)9(12(14)16-3)5-6-11(8)15-2/h5-6H,4H2,1-3H3
InChIKeyTULXNBFHZZIBOI-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

methyl 2-cyano-3,4-dimethoxybenzoate
CID 134647076
methyl 2-cyano-4-ethyl-3-(hydroxymethyl)benzoate
CID 134614001
3-cyano-2-ethyl-4-methoxybenzoic acid
CID 131530269
methyl 2-(2-cyano-3-ethyl-4-methoxyphenyl)acetate
CID 134614048
methyl 3-cyano-2-fluoro-4-methoxybenzoate
CID 134647147
methyl 3-cyano-2-ethyl-4-(hydroxymethyl)benzoate
CID 134613772
methyl 2-cyano-4-hydroxy-3-(hydroxymethyl)benzoate
CID 131531959
methyl 2-cyano-4-(difluoromethoxy)-3-(hydroxymethyl)benzoate
CID 134646581
methyl 2-cyano-3-ethylbenzoate
CID 129259589
methyl 4-bromo-2-cyano-3-(hydroxymethyl)benzoate
CID 131274872
methyl 2-cyano-4-methoxy-3-(trifluoromethylsulfanyl)benzoate
CID 134648088
methyl 4-cyano-3-ethyl-2-sulfanylbenzoate
CID 134613515

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-3-ethyl-4-methoxybenzoate?
The IUPAC name of methyl 2-cyano-3-ethyl-4-methoxybenzoate (CID 134614049) is methyl 2-cyano-3-ethyl-4-methoxybenzoate.
What is the SMILES notation for methyl 2-cyano-3-ethyl-4-methoxybenzoate?
The canonical SMILES for methyl 2-cyano-3-ethyl-4-methoxybenzoate is CCc1c(OC)ccc(C(=O)OC)c1C#N.
What is the InChIKey of methyl 2-cyano-3-ethyl-4-methoxybenzoate?
The InChIKey is TULXNBFHZZIBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-4-8-10(7-13)9(12(14)16-3)5-6-11(8)15-2/h5-6H,4H2,1-3H3.
What are the key properties of methyl 2-cyano-3-ethyl-4-methoxybenzoate?
methyl 2-cyano-3-ethyl-4-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 2-cyano-3-ethyl-4-methoxybenzoate is sourced from PubChem (CID 134614049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).