2-[(3-nitrobenzoyl)amino]propanoic acid

C10H10N2O5 — CID 3427405

IUPAC2-[(3-nitrobenzoyl)amino]propanoic acid
SMILESCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C10H10N2O5/c1-6(10(14)15)11-9(13)7-3-2-4-8(5-7)12(16)17/h2-6H,1H3,(H,11,13)(H,14,15)
InChIKeyCDBXKLYOJGRINM-UHFFFAOYSA-N
MW238.20 g/mol
LogP0.80
Rot. Bonds4

About 2-[(3-nitrobenzoyl)amino]propanoic acid

2-[(3-nitrobenzoyl)amino]propanoic acid (PubChem CID 3427405) has the molecular formula C10H10N2O5 and a molecular weight of 238.20 g/mol. Its IUPAC name is 2-[(3-nitrobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(3-nitrobenzoyl)amino]propanoic acid
PubChem CID3427405
Molecular FormulaC10H10N2O5
Molecular Weight238.20 g/mol
Exact Mass238.06
IUPAC Name2-[(3-nitrobenzoyl)amino]propanoic acid
SMILESCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C10H10N2O5/c1-6(10(14)15)11-9(13)7-3-2-4-8(5-7)12(16)17/h2-6H,1H3,(H,11,13)(H,14,15)
InChIKeyCDBXKLYOJGRINM-UHFFFAOYSA-N
XLogP0.80
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 50.80
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'}

Analyze 2-[(3-nitrobenzoyl)amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3-nitrobenzoyl)amino]propanoic acid?
The IUPAC name of 2-[(3-nitrobenzoyl)amino]propanoic acid (CID 3427405) is 2-[(3-nitrobenzoyl)amino]propanoic acid.
What is the SMILES notation for 2-[(3-nitrobenzoyl)amino]propanoic acid?
The canonical SMILES for 2-[(3-nitrobenzoyl)amino]propanoic acid is CC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 2-[(3-nitrobenzoyl)amino]propanoic acid?
The InChIKey is CDBXKLYOJGRINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O5/c1-6(10(14)15)11-9(13)7-3-2-4-8(5-7)12(16)17/h2-6H,1H3,(H,11,13)(H,14,15).
What are the key properties of 2-[(3-nitrobenzoyl)amino]propanoic acid?
2-[(3-nitrobenzoyl)amino]propanoic acid has a molecular weight of 238.20 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitrobenzoyl)amino]propanoic acid is sourced from PubChem (CID 3427405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).