3-(2-nitroimidazol-1-yl)propanenitrile

C6H6N4O2 — CID 12519469

IUPAC3-(2-nitroimidazol-1-yl)propanenitrile
SMILESN#CCCn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C6H6N4O2/c7-2-1-4-9-5-3-8-6(9)10(11)12/h3,5H,1,4H2
InChIKeyFUOAIEYTAUGNPL-UHFFFAOYSA-N
MW166.14 g/mol
LogP0.70
Rot. Bonds3

About 3-(2-nitroimidazol-1-yl)propanenitrile

3-(2-nitroimidazol-1-yl)propanenitrile (PubChem CID 12519469) has the molecular formula C6H6N4O2 and a molecular weight of 166.14 g/mol. Its IUPAC name is 3-(2-nitroimidazol-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(2-nitroimidazol-1-yl)propanenitrile
PubChem CID12519469
Molecular FormulaC6H6N4O2
Molecular Weight166.14 g/mol
Exact Mass166.05
IUPAC Name3-(2-nitroimidazol-1-yl)propanenitrile
SMILESN#CCCn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C6H6N4O2/c7-2-1-4-9-5-3-8-6(9)10(11)12/h3,5H,1,4H2
InChIKeyFUOAIEYTAUGNPL-UHFFFAOYSA-N
XLogP0.70
TPSA84.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.14
LogP ≤ 50.70
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 3-(2-nitroimidazol-1-yl)propanenitrile?
The IUPAC name of 3-(2-nitroimidazol-1-yl)propanenitrile (CID 12519469) is 3-(2-nitroimidazol-1-yl)propanenitrile.
What is the SMILES notation for 3-(2-nitroimidazol-1-yl)propanenitrile?
The canonical SMILES for 3-(2-nitroimidazol-1-yl)propanenitrile is N#CCCn1ccnc1[N+](=O)[O-].
What is the InChIKey of 3-(2-nitroimidazol-1-yl)propanenitrile?
The InChIKey is FUOAIEYTAUGNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4O2/c7-2-1-4-9-5-3-8-6(9)10(11)12/h3,5H,1,4H2.
What are the key properties of 3-(2-nitroimidazol-1-yl)propanenitrile?
3-(2-nitroimidazol-1-yl)propanenitrile has a molecular weight of 166.14 g/mol, XLogP of 0.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitroimidazol-1-yl)propanenitrile is sourced from PubChem (CID 12519469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).