3-acetamido-3-(4-nitrophenyl)propanoic acid

C11H12N2O5 — CID 2856612

IUPAC3-acetamido-3-(4-nitrophenyl)propanoic acid
SMILESCC(=O)NC(CC(=O)O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12N2O5/c1-7(14)12-10(6-11(15)16)8-2-4-9(5-3-8)13(17)18/h2-5,10H,6H2,1H3,(H,12,14)(H,15,16)
InChIKeyIGXJPNSMMOYCOC-UHFFFAOYSA-N
MW252.23 g/mol
LogP1.25
Rot. Bonds5

About 3-acetamido-3-(4-nitrophenyl)propanoic acid

3-acetamido-3-(4-nitrophenyl)propanoic acid (PubChem CID 2856612) has the molecular formula C11H12N2O5 and a molecular weight of 252.23 g/mol. Its IUPAC name is 3-acetamido-3-(4-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name3-acetamido-3-(4-nitrophenyl)propanoic acid
PubChem CID2856612
Molecular FormulaC11H12N2O5
Molecular Weight252.23 g/mol
Exact Mass252.07
IUPAC Name3-acetamido-3-(4-nitrophenyl)propanoic acid
SMILESCC(=O)NC(CC(=O)O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12N2O5/c1-7(14)12-10(6-11(15)16)8-2-4-9(5-3-8)13(17)18/h2-5,10H,6H2,1H3,(H,12,14)(H,15,16)
InChIKeyIGXJPNSMMOYCOC-UHFFFAOYSA-N
XLogP1.25
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetamido-3-(4-nitrophenyl)propanoic acid?
The IUPAC name of 3-acetamido-3-(4-nitrophenyl)propanoic acid (CID 2856612) is 3-acetamido-3-(4-nitrophenyl)propanoic acid.
What is the SMILES notation for 3-acetamido-3-(4-nitrophenyl)propanoic acid?
The canonical SMILES for 3-acetamido-3-(4-nitrophenyl)propanoic acid is CC(=O)NC(CC(=O)O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-acetamido-3-(4-nitrophenyl)propanoic acid?
The InChIKey is IGXJPNSMMOYCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5/c1-7(14)12-10(6-11(15)16)8-2-4-9(5-3-8)13(17)18/h2-5,10H,6H2,1H3,(H,12,14)(H,15,16).
What are the key properties of 3-acetamido-3-(4-nitrophenyl)propanoic acid?
3-acetamido-3-(4-nitrophenyl)propanoic acid has a molecular weight of 252.23 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-3-(4-nitrophenyl)propanoic acid is sourced from PubChem (CID 2856612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).