2-(4-nitroimidazol-1-yl)butanoic acid

C7H9N3O4 — CID 43808912

IUPAC2-(4-nitroimidazol-1-yl)butanoic acid
SMILESCCC(C(=O)O)n1cnc([N+](=O)[O-])c1
InChIInChI=1S/C7H9N3O4/c1-2-5(7(11)12)9-3-6(8-4-9)10(13)14/h3-5H,2H2,1H3,(H,11,12)
InChIKeyNOCREASXPCRUMZ-UHFFFAOYSA-N
MW199.17 g/mol
LogP0.83
Rot. Bonds4

About 2-(4-nitroimidazol-1-yl)butanoic acid

2-(4-nitroimidazol-1-yl)butanoic acid (PubChem CID 43808912) has the molecular formula C7H9N3O4 and a molecular weight of 199.17 g/mol. Its IUPAC name is 2-(4-nitroimidazol-1-yl)butanoic acid.

Molecular Properties

Compound Name2-(4-nitroimidazol-1-yl)butanoic acid
PubChem CID43808912
Molecular FormulaC7H9N3O4
Molecular Weight199.17 g/mol
Exact Mass199.06
IUPAC Name2-(4-nitroimidazol-1-yl)butanoic acid
SMILESCCC(C(=O)O)n1cnc([N+](=O)[O-])c1
InChIInChI=1S/C7H9N3O4/c1-2-5(7(11)12)9-3-6(8-4-9)10(13)14/h3-5H,2H2,1H3,(H,11,12)
InChIKeyNOCREASXPCRUMZ-UHFFFAOYSA-N
XLogP0.83
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 50.83
H-Bond Donors ≤ 51
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 2-(4-nitroimidazol-1-yl)butanoic acid?
The IUPAC name of 2-(4-nitroimidazol-1-yl)butanoic acid (CID 43808912) is 2-(4-nitroimidazol-1-yl)butanoic acid.
What is the SMILES notation for 2-(4-nitroimidazol-1-yl)butanoic acid?
The canonical SMILES for 2-(4-nitroimidazol-1-yl)butanoic acid is CCC(C(=O)O)n1cnc([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-nitroimidazol-1-yl)butanoic acid?
The InChIKey is NOCREASXPCRUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O4/c1-2-5(7(11)12)9-3-6(8-4-9)10(13)14/h3-5H,2H2,1H3,(H,11,12).
What are the key properties of 2-(4-nitroimidazol-1-yl)butanoic acid?
2-(4-nitroimidazol-1-yl)butanoic acid has a molecular weight of 199.17 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitroimidazol-1-yl)butanoic acid is sourced from PubChem (CID 43808912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).