5-nitro-4-piperidin-1-yl-1H-pyrimidin-6-one

C9H12N4O3 — CID 135817329

IUPAC5-nitro-4-piperidin-1-yl-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C9H12N4O3/c14-9-7(13(15)16)8(10-6-11-9)12-4-2-1-3-5-12/h6H,1-5H2,(H,10,11,14)
InChIKeyJEDSXRFRYBIRAS-UHFFFAOYSA-N
MW224.22 g/mol
LogP0.67
Rot. Bonds2

About 5-nitro-4-piperidin-1-yl-1H-pyrimidin-6-one

5-nitro-4-piperidin-1-yl-1H-pyrimidin-6-one (PubChem CID 135817329) has the molecular formula C9H12N4O3 and a molecular weight of 224.22 g/mol. Its IUPAC name is 5-nitro-4-piperidin-1-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-nitro-4-piperidin-1-yl-1H-pyrimidin-6-one
PubChem CID135817329
Molecular FormulaC9H12N4O3
Molecular Weight224.22 g/mol
Exact Mass224.09
IUPAC Name5-nitro-4-piperidin-1-yl-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C9H12N4O3/c14-9-7(13(15)16)8(10-6-11-9)12-4-2-1-3-5-12/h6H,1-5H2,(H,10,11,14)
InChIKeyJEDSXRFRYBIRAS-UHFFFAOYSA-N
XLogP0.67
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 50.67
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 5-nitro-4-piperidin-1-yl-1H-pyrimidin-6-one?
The IUPAC name of 5-nitro-4-piperidin-1-yl-1H-pyrimidin-6-one (CID 135817329) is 5-nitro-4-piperidin-1-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-nitro-4-piperidin-1-yl-1H-pyrimidin-6-one?
The canonical SMILES for 5-nitro-4-piperidin-1-yl-1H-pyrimidin-6-one is O=c1[nH]cnc(N2CCCCC2)c1[N+](=O)[O-].
What is the InChIKey of 5-nitro-4-piperidin-1-yl-1H-pyrimidin-6-one?
The InChIKey is JEDSXRFRYBIRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O3/c14-9-7(13(15)16)8(10-6-11-9)12-4-2-1-3-5-12/h6H,1-5H2,(H,10,11,14).
What are the key properties of 5-nitro-4-piperidin-1-yl-1H-pyrimidin-6-one?
5-nitro-4-piperidin-1-yl-1H-pyrimidin-6-one has a molecular weight of 224.22 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-4-piperidin-1-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 135817329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).