(E)-3-acetamido-3-phenylprop-2-enoic acid

C11H11NO3 — CID 6229408

IUPAC(E)-3-acetamido-3-phenylprop-2-enoic acid
SMILESCC(=O)N/C(=C/C(=O)O)c1ccccc1
InChIInChI=1S/C11H11NO3/c1-8(13)12-10(7-11(14)15)9-5-3-2-4-6-9/h2-7H,1H3,(H,12,13)(H,14,15)/b10-7+
InChIKeyQQBDEJVYLGPZKS-JXMROGBWSA-N
MW205.21 g/mol
LogP1.25
Rot. Bonds3

About (E)-3-acetamido-3-phenylprop-2-enoic acid

(E)-3-acetamido-3-phenylprop-2-enoic acid (PubChem CID 6229408) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is (E)-3-acetamido-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-acetamido-3-phenylprop-2-enoic acid
PubChem CID6229408
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name(E)-3-acetamido-3-phenylprop-2-enoic acid
SMILESCC(=O)N/C(=C/C(=O)O)c1ccccc1
InChIInChI=1S/C11H11NO3/c1-8(13)12-10(7-11(14)15)9-5-3-2-4-6-9/h2-7H,1H3,(H,12,13)(H,14,15)/b10-7+
InChIKeyQQBDEJVYLGPZKS-JXMROGBWSA-N
XLogP1.25
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-acetamido-3-phenylprop-2-enoic acid?
The IUPAC name of (E)-3-acetamido-3-phenylprop-2-enoic acid (CID 6229408) is (E)-3-acetamido-3-phenylprop-2-enoic acid.
What is the SMILES notation for (E)-3-acetamido-3-phenylprop-2-enoic acid?
The canonical SMILES for (E)-3-acetamido-3-phenylprop-2-enoic acid is CC(=O)N/C(=C/C(=O)O)c1ccccc1.
What is the InChIKey of (E)-3-acetamido-3-phenylprop-2-enoic acid?
The InChIKey is QQBDEJVYLGPZKS-JXMROGBWSA-N. The full InChI is InChI=1S/C11H11NO3/c1-8(13)12-10(7-11(14)15)9-5-3-2-4-6-9/h2-7H,1H3,(H,12,13)(H,14,15)/b10-7+.
What are the key properties of (E)-3-acetamido-3-phenylprop-2-enoic acid?
(E)-3-acetamido-3-phenylprop-2-enoic acid has a molecular weight of 205.21 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-acetamido-3-phenylprop-2-enoic acid is sourced from PubChem (CID 6229408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).