5-nitro-2-oxopiperidine-3-carbonitrile

C6H7N3O3 — CID 170906395

IUPAC5-nitro-2-oxopiperidine-3-carbonitrile
SMILESN#CC1CC([N+](=O)[O-])CNC1=O
InChIInChI=1S/C6H7N3O3/c7-2-4-1-5(9(11)12)3-8-6(4)10/h4-5H,1,3H2,(H,8,10)
InChIKeyOEWUCYFBIVKJJM-UHFFFAOYSA-N
MW169.14 g/mol
LogP-0.71
Rot. Bonds1

About 5-nitro-2-oxopiperidine-3-carbonitrile

5-nitro-2-oxopiperidine-3-carbonitrile (PubChem CID 170906395) has the molecular formula C6H7N3O3 and a molecular weight of 169.14 g/mol. Its IUPAC name is 5-nitro-2-oxopiperidine-3-carbonitrile.

Molecular Properties

Compound Name5-nitro-2-oxopiperidine-3-carbonitrile
PubChem CID170906395
Molecular FormulaC6H7N3O3
Molecular Weight169.14 g/mol
Exact Mass169.05
IUPAC Name5-nitro-2-oxopiperidine-3-carbonitrile
SMILESN#CC1CC([N+](=O)[O-])CNC1=O
InChIInChI=1S/C6H7N3O3/c7-2-4-1-5(9(11)12)3-8-6(4)10/h4-5H,1,3H2,(H,8,10)
InChIKeyOEWUCYFBIVKJJM-UHFFFAOYSA-N
XLogP-0.71
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.14
LogP ≤ 5-0.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-nitro-2-oxopiperidine-3-carbonitrile?
The IUPAC name of 5-nitro-2-oxopiperidine-3-carbonitrile (CID 170906395) is 5-nitro-2-oxopiperidine-3-carbonitrile.
What is the SMILES notation for 5-nitro-2-oxopiperidine-3-carbonitrile?
The canonical SMILES for 5-nitro-2-oxopiperidine-3-carbonitrile is N#CC1CC([N+](=O)[O-])CNC1=O.
What is the InChIKey of 5-nitro-2-oxopiperidine-3-carbonitrile?
The InChIKey is OEWUCYFBIVKJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O3/c7-2-4-1-5(9(11)12)3-8-6(4)10/h4-5H,1,3H2,(H,8,10).
What are the key properties of 5-nitro-2-oxopiperidine-3-carbonitrile?
5-nitro-2-oxopiperidine-3-carbonitrile has a molecular weight of 169.14 g/mol, XLogP of -0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-oxopiperidine-3-carbonitrile is sourced from PubChem (CID 170906395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).