1-aminoethyl (E)-3-cyclohexa-2,4-dien-1-ylprop-2-enoate

C11H15NO2 — CID 89138956

IUPAC1-aminoethyl (E)-3-cyclohexa-2,4-dien-1-ylprop-2-enoate
SMILESCC(N)OC(=O)/C=C/C1C=CC=CC1
InChIInChI=1S/C11H15NO2/c1-9(12)14-11(13)8-7-10-5-3-2-4-6-10/h2-5,7-10H,6,12H2,1H3/b8-7+
InChIKeyGQKLYDGJCOSNCA-BQYQJAHWSA-N
MW193.25 g/mol
LogP1.52
Rot. Bonds3

About 1-aminoethyl (E)-3-cyclohexa-2,4-dien-1-ylprop-2-enoate

1-aminoethyl (E)-3-cyclohexa-2,4-dien-1-ylprop-2-enoate (PubChem CID 89138956) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is 1-aminoethyl (E)-3-cyclohexa-2,4-dien-1-ylprop-2-enoate.

Molecular Properties

Compound Name1-aminoethyl (E)-3-cyclohexa-2,4-dien-1-ylprop-2-enoate
PubChem CID89138956
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name1-aminoethyl (E)-3-cyclohexa-2,4-dien-1-ylprop-2-enoate
SMILESCC(N)OC(=O)/C=C/C1C=CC=CC1
InChIInChI=1S/C11H15NO2/c1-9(12)14-11(13)8-7-10-5-3-2-4-6-10/h2-5,7-10H,6,12H2,1H3/b8-7+
InChIKeyGQKLYDGJCOSNCA-BQYQJAHWSA-N
XLogP1.52
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-aminoethyl (E)-3-cyclohexa-2,4-dien-1-ylprop-2-enoate?
The IUPAC name of 1-aminoethyl (E)-3-cyclohexa-2,4-dien-1-ylprop-2-enoate (CID 89138956) is 1-aminoethyl (E)-3-cyclohexa-2,4-dien-1-ylprop-2-enoate.
What is the SMILES notation for 1-aminoethyl (E)-3-cyclohexa-2,4-dien-1-ylprop-2-enoate?
The canonical SMILES for 1-aminoethyl (E)-3-cyclohexa-2,4-dien-1-ylprop-2-enoate is CC(N)OC(=O)/C=C/C1C=CC=CC1.
What is the InChIKey of 1-aminoethyl (E)-3-cyclohexa-2,4-dien-1-ylprop-2-enoate?
The InChIKey is GQKLYDGJCOSNCA-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H15NO2/c1-9(12)14-11(13)8-7-10-5-3-2-4-6-10/h2-5,7-10H,6,12H2,1H3/b8-7+.
What are the key properties of 1-aminoethyl (E)-3-cyclohexa-2,4-dien-1-ylprop-2-enoate?
1-aminoethyl (E)-3-cyclohexa-2,4-dien-1-ylprop-2-enoate has a molecular weight of 193.25 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminoethyl (E)-3-cyclohexa-2,4-dien-1-ylprop-2-enoate is sourced from PubChem (CID 89138956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).