5-(5-nitroimidazol-1-yl)-5-oxopentanoic acid

C8H9N3O5 — CID 21439323

IUPAC5-(5-nitroimidazol-1-yl)-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)n1cncc1[N+](=O)[O-]
InChIInChI=1S/C8H9N3O5/c12-7(2-1-3-8(13)14)10-5-9-4-6(10)11(15)16/h4-5H,1-3H2,(H,13,14)
InChIKeyUZCZNZXPLXJBOT-UHFFFAOYSA-N
MW227.18 g/mol
LogP0.69
Rot. Bonds5

About 5-(5-nitroimidazol-1-yl)-5-oxopentanoic acid

5-(5-nitroimidazol-1-yl)-5-oxopentanoic acid (PubChem CID 21439323) has the molecular formula C8H9N3O5 and a molecular weight of 227.18 g/mol. Its IUPAC name is 5-(5-nitroimidazol-1-yl)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(5-nitroimidazol-1-yl)-5-oxopentanoic acid
PubChem CID21439323
Molecular FormulaC8H9N3O5
Molecular Weight227.18 g/mol
Exact Mass227.05
IUPAC Name5-(5-nitroimidazol-1-yl)-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)n1cncc1[N+](=O)[O-]
InChIInChI=1S/C8H9N3O5/c12-7(2-1-3-8(13)14)10-5-9-4-6(10)11(15)16/h4-5H,1-3H2,(H,13,14)
InChIKeyUZCZNZXPLXJBOT-UHFFFAOYSA-N
XLogP0.69
TPSA115.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 50.69
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 5-(5-nitroimidazol-1-yl)-5-oxopentanoic acid?
The IUPAC name of 5-(5-nitroimidazol-1-yl)-5-oxopentanoic acid (CID 21439323) is 5-(5-nitroimidazol-1-yl)-5-oxopentanoic acid.
What is the SMILES notation for 5-(5-nitroimidazol-1-yl)-5-oxopentanoic acid?
The canonical SMILES for 5-(5-nitroimidazol-1-yl)-5-oxopentanoic acid is O=C(O)CCCC(=O)n1cncc1[N+](=O)[O-].
What is the InChIKey of 5-(5-nitroimidazol-1-yl)-5-oxopentanoic acid?
The InChIKey is UZCZNZXPLXJBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O5/c12-7(2-1-3-8(13)14)10-5-9-4-6(10)11(15)16/h4-5H,1-3H2,(H,13,14).
What are the key properties of 5-(5-nitroimidazol-1-yl)-5-oxopentanoic acid?
5-(5-nitroimidazol-1-yl)-5-oxopentanoic acid has a molecular weight of 227.18 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-nitroimidazol-1-yl)-5-oxopentanoic acid is sourced from PubChem (CID 21439323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).