3-(4-nitroanilino)propanoic acid

C9H10N2O4 — CID 11333287

IUPAC3-(4-nitroanilino)propanoic acid
SMILESO=C(O)CCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H10N2O4/c12-9(13)5-6-10-7-1-3-8(4-2-7)11(14)15/h1-4,10H,5-6H2,(H,12,13)
InChIKeyCKMRSZAIJYEUKL-UHFFFAOYSA-N
MW210.19 g/mol
LogP1.48
Rot. Bonds5

About 3-(4-nitroanilino)propanoic acid

3-(4-nitroanilino)propanoic acid (PubChem CID 11333287) has the molecular formula C9H10N2O4 and a molecular weight of 210.19 g/mol. Its IUPAC name is 3-(4-nitroanilino)propanoic acid.

Molecular Properties

Compound Name3-(4-nitroanilino)propanoic acid
PubChem CID11333287
Molecular FormulaC9H10N2O4
Molecular Weight210.19 g/mol
Exact Mass210.06
IUPAC Name3-(4-nitroanilino)propanoic acid
SMILESO=C(O)CCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H10N2O4/c12-9(13)5-6-10-7-1-3-8(4-2-7)11(14)15/h1-4,10H,5-6H2,(H,12,13)
InChIKeyCKMRSZAIJYEUKL-UHFFFAOYSA-N
XLogP1.48
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 51.48
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-(4-nitroanilino)propanoic acid?
The IUPAC name of 3-(4-nitroanilino)propanoic acid (CID 11333287) is 3-(4-nitroanilino)propanoic acid.
What is the SMILES notation for 3-(4-nitroanilino)propanoic acid?
The canonical SMILES for 3-(4-nitroanilino)propanoic acid is O=C(O)CCNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-nitroanilino)propanoic acid?
The InChIKey is CKMRSZAIJYEUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4/c12-9(13)5-6-10-7-1-3-8(4-2-7)11(14)15/h1-4,10H,5-6H2,(H,12,13).
What are the key properties of 3-(4-nitroanilino)propanoic acid?
3-(4-nitroanilino)propanoic acid has a molecular weight of 210.19 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitroanilino)propanoic acid is sourced from PubChem (CID 11333287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).