2-acetamido-3-cyclohexa-1,4-dien-1-ylpropanoic acid

C11H15NO3 — CID 163049116

IUPAC2-acetamido-3-cyclohexa-1,4-dien-1-ylpropanoic acid
SMILESCC(=O)NC(CC1=CCC=CC1)C(=O)O
InChIInChI=1S/C11H15NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-3,6,10H,4-5,7H2,1H3,(H,12,13)(H,14,15)
InChIKeySCLFGHMBABLYAD-UHFFFAOYSA-N
MW209.24 g/mol
LogP1.24
Rot. Bonds4

About 2-acetamido-3-cyclohexa-1,4-dien-1-ylpropanoic acid

2-acetamido-3-cyclohexa-1,4-dien-1-ylpropanoic acid (PubChem CID 163049116) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is 2-acetamido-3-cyclohexa-1,4-dien-1-ylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-cyclohexa-1,4-dien-1-ylpropanoic acid
PubChem CID163049116
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Name2-acetamido-3-cyclohexa-1,4-dien-1-ylpropanoic acid
SMILESCC(=O)NC(CC1=CCC=CC1)C(=O)O
InChIInChI=1S/C11H15NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-3,6,10H,4-5,7H2,1H3,(H,12,13)(H,14,15)
InChIKeySCLFGHMBABLYAD-UHFFFAOYSA-N
XLogP1.24
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-cyclohexa-1,4-dien-1-ylpropanoic acid?
The IUPAC name of 2-acetamido-3-cyclohexa-1,4-dien-1-ylpropanoic acid (CID 163049116) is 2-acetamido-3-cyclohexa-1,4-dien-1-ylpropanoic acid.
What is the SMILES notation for 2-acetamido-3-cyclohexa-1,4-dien-1-ylpropanoic acid?
The canonical SMILES for 2-acetamido-3-cyclohexa-1,4-dien-1-ylpropanoic acid is CC(=O)NC(CC1=CCC=CC1)C(=O)O.
What is the InChIKey of 2-acetamido-3-cyclohexa-1,4-dien-1-ylpropanoic acid?
The InChIKey is SCLFGHMBABLYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-3,6,10H,4-5,7H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-acetamido-3-cyclohexa-1,4-dien-1-ylpropanoic acid?
2-acetamido-3-cyclohexa-1,4-dien-1-ylpropanoic acid has a molecular weight of 209.24 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-cyclohexa-1,4-dien-1-ylpropanoic acid is sourced from PubChem (CID 163049116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).