1-[3-(4-nitroimidazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid

C11H14N4O5 — CID 63031629

IUPAC1-[3-(4-nitroimidazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CCn2cnc([N+](=O)[O-])c2)C1
InChIInChI=1S/C11H14N4O5/c16-10(14-4-1-8(5-14)11(17)18)2-3-13-6-9(12-7-13)15(19)20/h6-8H,1-5H2,(H,17,18)
InChIKeySKVHDXQTTOABPO-UHFFFAOYSA-N
MW282.26 g/mol
LogP0.11
Rot. Bonds5

About 1-[3-(4-nitroimidazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid

1-[3-(4-nitroimidazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 63031629) has the molecular formula C11H14N4O5 and a molecular weight of 282.26 g/mol. Its IUPAC name is 1-[3-(4-nitroimidazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-nitroimidazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
PubChem CID63031629
Molecular FormulaC11H14N4O5
Molecular Weight282.26 g/mol
Exact Mass282.10
IUPAC Name1-[3-(4-nitroimidazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CCn2cnc([N+](=O)[O-])c2)C1
InChIInChI=1S/C11H14N4O5/c16-10(14-4-1-8(5-14)11(17)18)2-3-13-6-9(12-7-13)15(19)20/h6-8H,1-5H2,(H,17,18)
InChIKeySKVHDXQTTOABPO-UHFFFAOYSA-N
XLogP0.11
TPSA118.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[3-(4-nitroimidazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-(4-nitroimidazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid (CID 63031629) is 1-[3-(4-nitroimidazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(4-nitroimidazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(4-nitroimidazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)CCn2cnc([N+](=O)[O-])c2)C1.
What is the InChIKey of 1-[3-(4-nitroimidazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is SKVHDXQTTOABPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O5/c16-10(14-4-1-8(5-14)11(17)18)2-3-13-6-9(12-7-13)15(19)20/h6-8H,1-5H2,(H,17,18).
What are the key properties of 1-[3-(4-nitroimidazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid?
1-[3-(4-nitroimidazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 282.26 g/mol, XLogP of 0.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-nitroimidazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63031629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).