3-(3-nitrophenyl)butanoic acid

C10H11NO4 — CID 4570821

IUPAC3-(3-nitrophenyl)butanoic acid
SMILESCC(CC(=O)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H11NO4/c1-7(5-10(12)13)8-3-2-4-9(6-8)11(14)15/h2-4,6-7H,5H2,1H3,(H,12,13)
InChIKeySXMKYMZERNKBMA-UHFFFAOYSA-N
MW209.20 g/mol
LogP2.17
Rot. Bonds4

About 3-(3-nitrophenyl)butanoic acid

3-(3-nitrophenyl)butanoic acid (PubChem CID 4570821) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is 3-(3-nitrophenyl)butanoic acid.

Molecular Properties

Compound Name3-(3-nitrophenyl)butanoic acid
PubChem CID4570821
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name3-(3-nitrophenyl)butanoic acid
SMILESCC(CC(=O)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H11NO4/c1-7(5-10(12)13)8-3-2-4-9(6-8)11(14)15/h2-4,6-7H,5H2,1H3,(H,12,13)
InChIKeySXMKYMZERNKBMA-UHFFFAOYSA-N
XLogP2.17
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3-nitrophenyl)butanoic 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 3-(3-nitrophenyl)butanoic acid?
The IUPAC name of 3-(3-nitrophenyl)butanoic acid (CID 4570821) is 3-(3-nitrophenyl)butanoic acid.
What is the SMILES notation for 3-(3-nitrophenyl)butanoic acid?
The canonical SMILES for 3-(3-nitrophenyl)butanoic acid is CC(CC(=O)O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-(3-nitrophenyl)butanoic acid?
The InChIKey is SXMKYMZERNKBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4/c1-7(5-10(12)13)8-3-2-4-9(6-8)11(14)15/h2-4,6-7H,5H2,1H3,(H,12,13).
What are the key properties of 3-(3-nitrophenyl)butanoic acid?
3-(3-nitrophenyl)butanoic acid has a molecular weight of 209.20 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitrophenyl)butanoic acid is sourced from PubChem (CID 4570821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).