ethyl 4-amino-5-cyano-2-methoxybenzoate

C11H12N2O3 — CID 15096747

IUPACethyl 4-amino-5-cyano-2-methoxybenzoate
SMILESCCOC(=O)c1cc(C#N)c(N)cc1OC
InChIInChI=1S/C11H12N2O3/c1-3-16-11(14)8-4-7(6-12)9(13)5-10(8)15-2/h4-5H,3,13H2,1-2H3
InChIKeyINISSABBIVVLNU-UHFFFAOYSA-N
MW220.23 g/mol
LogP1.33
Rot. Bonds3

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

ethyl 4-amino-5-cyano-2-methoxybenzoate (PubChem CID 15096747) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is ethyl 4-amino-5-cyano-2-methoxybenzoate.

Molecular Properties

Compound Nameethyl 4-amino-5-cyano-2-methoxybenzoate
PubChem CID15096747
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Nameethyl 4-amino-5-cyano-2-methoxybenzoate
SMILESCCOC(=O)c1cc(C#N)c(N)cc1OC
InChIInChI=1S/C11H12N2O3/c1-3-16-11(14)8-4-7(6-12)9(13)5-10(8)15-2/h4-5H,3,13H2,1-2H3
InChIKeyINISSABBIVVLNU-UHFFFAOYSA-N
XLogP1.33
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-5-cyano-2-methoxybenzoate?
The IUPAC name of ethyl 4-amino-5-cyano-2-methoxybenzoate (CID 15096747) is ethyl 4-amino-5-cyano-2-methoxybenzoate.
What is the SMILES notation for ethyl 4-amino-5-cyano-2-methoxybenzoate?
The canonical SMILES for ethyl 4-amino-5-cyano-2-methoxybenzoate is CCOC(=O)c1cc(C#N)c(N)cc1OC.
What is the InChIKey of ethyl 4-amino-5-cyano-2-methoxybenzoate?
The InChIKey is INISSABBIVVLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3/c1-3-16-11(14)8-4-7(6-12)9(13)5-10(8)15-2/h4-5H,3,13H2,1-2H3.
What are the key properties of ethyl 4-amino-5-cyano-2-methoxybenzoate?
ethyl 4-amino-5-cyano-2-methoxybenzoate has a molecular weight of 220.23 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-5-cyano-2-methoxybenzoate is sourced from PubChem (CID 15096747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).