1-[2-(4-nitroanilino)ethyl]-5-oxopyrrolidine-3-carboxylic acid

C13H15N3O5 — CID 50879749

IUPAC1-[2-(4-nitroanilino)ethyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(CCNc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C13H15N3O5/c17-12-7-9(13(18)19)8-15(12)6-5-14-10-1-3-11(4-2-10)16(20)21/h1-4,9,14H,5-8H2,(H,18,19)
InChIKeyBIYBOOPCVDQEHB-UHFFFAOYSA-N
MW293.28 g/mol
LogP0.94
Rot. Bonds6

About 1-[2-(4-nitroanilino)ethyl]-5-oxopyrrolidine-3-carboxylic acid

1-[2-(4-nitroanilino)ethyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 50879749) has the molecular formula C13H15N3O5 and a molecular weight of 293.28 g/mol. Its IUPAC name is 1-[2-(4-nitroanilino)ethyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-nitroanilino)ethyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID50879749
Molecular FormulaC13H15N3O5
Molecular Weight293.28 g/mol
Exact Mass293.10
IUPAC Name1-[2-(4-nitroanilino)ethyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(CCNc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C13H15N3O5/c17-12-7-9(13(18)19)8-15(12)6-5-14-10-1-3-11(4-2-10)16(20)21/h1-4,9,14H,5-8H2,(H,18,19)
InChIKeyBIYBOOPCVDQEHB-UHFFFAOYSA-N
XLogP0.94
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1-[2-(4-nitroanilino)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(4-nitroanilino)ethyl]-5-oxopyrrolidine-3-carboxylic acid (CID 50879749) is 1-[2-(4-nitroanilino)ethyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(4-nitroanilino)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(4-nitroanilino)ethyl]-5-oxopyrrolidine-3-carboxylic acid is O=C(O)C1CC(=O)N(CCNc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 1-[2-(4-nitroanilino)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is BIYBOOPCVDQEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O5/c17-12-7-9(13(18)19)8-15(12)6-5-14-10-1-3-11(4-2-10)16(20)21/h1-4,9,14H,5-8H2,(H,18,19).
What are the key properties of 1-[2-(4-nitroanilino)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[2-(4-nitroanilino)ethyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 293.28 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-nitroanilino)ethyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 50879749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).