1-(1-methylpyrrolidin-3-yl)-4-nitroimidazole

C8H12N4O2 — CID 121248293

IUPAC1-(1-methylpyrrolidin-3-yl)-4-nitroimidazole
SMILESCN1CCC(n2cnc([N+](=O)[O-])c2)C1
InChIInChI=1S/C8H12N4O2/c1-10-3-2-7(4-10)11-5-8(9-6-11)12(13)14/h5-7H,2-4H2,1H3
InChIKeyOCBSSEOPHPJVDA-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.67
Rot. Bonds2

About 1-(1-methylpyrrolidin-3-yl)-4-nitroimidazole

1-(1-methylpyrrolidin-3-yl)-4-nitroimidazole (PubChem CID 121248293) has the molecular formula C8H12N4O2 and a molecular weight of 196.21 g/mol. Its IUPAC name is 1-(1-methylpyrrolidin-3-yl)-4-nitroimidazole.

Molecular Properties

Compound Name1-(1-methylpyrrolidin-3-yl)-4-nitroimidazole
PubChem CID121248293
Molecular FormulaC8H12N4O2
Molecular Weight196.21 g/mol
Exact Mass196.10
IUPAC Name1-(1-methylpyrrolidin-3-yl)-4-nitroimidazole
SMILESCN1CCC(n2cnc([N+](=O)[O-])c2)C1
InChIInChI=1S/C8H12N4O2/c1-10-3-2-7(4-10)11-5-8(9-6-11)12(13)14/h5-7H,2-4H2,1H3
InChIKeyOCBSSEOPHPJVDA-UHFFFAOYSA-N
XLogP0.67
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.67
H-Bond Donors ≤ 50
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-(1-methylpyrrolidin-3-yl)-4-nitroimidazole?
The IUPAC name of 1-(1-methylpyrrolidin-3-yl)-4-nitroimidazole (CID 121248293) is 1-(1-methylpyrrolidin-3-yl)-4-nitroimidazole.
What is the SMILES notation for 1-(1-methylpyrrolidin-3-yl)-4-nitroimidazole?
The canonical SMILES for 1-(1-methylpyrrolidin-3-yl)-4-nitroimidazole is CN1CCC(n2cnc([N+](=O)[O-])c2)C1.
What is the InChIKey of 1-(1-methylpyrrolidin-3-yl)-4-nitroimidazole?
The InChIKey is OCBSSEOPHPJVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O2/c1-10-3-2-7(4-10)11-5-8(9-6-11)12(13)14/h5-7H,2-4H2,1H3.
What are the key properties of 1-(1-methylpyrrolidin-3-yl)-4-nitroimidazole?
1-(1-methylpyrrolidin-3-yl)-4-nitroimidazole has a molecular weight of 196.21 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrrolidin-3-yl)-4-nitroimidazole is sourced from PubChem (CID 121248293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).