3-chloro-5-nitro-4-piperidin-1-yl-1H-pyridazin-6-one

C9H11ClN4O3 — CID 170959013

IUPAC3-chloro-5-nitro-4-piperidin-1-yl-1H-pyridazin-6-one
SMILESO=c1[nH]nc(Cl)c(N2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C9H11ClN4O3/c10-8-6(13-4-2-1-3-5-13)7(14(16)17)9(15)12-11-8/h1-5H2,(H,12,15)
InChIKeyGCSLDSSDIRPLBY-UHFFFAOYSA-N
MW258.66 g/mol
LogP1.32
Rot. Bonds2

About 3-chloro-5-nitro-4-piperidin-1-yl-1H-pyridazin-6-one

3-chloro-5-nitro-4-piperidin-1-yl-1H-pyridazin-6-one (PubChem CID 170959013) has the molecular formula C9H11ClN4O3 and a molecular weight of 258.66 g/mol. Its IUPAC name is 3-chloro-5-nitro-4-piperidin-1-yl-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-chloro-5-nitro-4-piperidin-1-yl-1H-pyridazin-6-one
PubChem CID170959013
Molecular FormulaC9H11ClN4O3
Molecular Weight258.66 g/mol
Exact Mass258.05
IUPAC Name3-chloro-5-nitro-4-piperidin-1-yl-1H-pyridazin-6-one
SMILESO=c1[nH]nc(Cl)c(N2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C9H11ClN4O3/c10-8-6(13-4-2-1-3-5-13)7(14(16)17)9(15)12-11-8/h1-5H2,(H,12,15)
InChIKeyGCSLDSSDIRPLBY-UHFFFAOYSA-N
XLogP1.32
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.66
LogP ≤ 51.32
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 3-chloro-5-nitro-4-piperidin-1-yl-1H-pyridazin-6-one?
The IUPAC name of 3-chloro-5-nitro-4-piperidin-1-yl-1H-pyridazin-6-one (CID 170959013) is 3-chloro-5-nitro-4-piperidin-1-yl-1H-pyridazin-6-one.
What is the SMILES notation for 3-chloro-5-nitro-4-piperidin-1-yl-1H-pyridazin-6-one?
The canonical SMILES for 3-chloro-5-nitro-4-piperidin-1-yl-1H-pyridazin-6-one is O=c1[nH]nc(Cl)c(N2CCCCC2)c1[N+](=O)[O-].
What is the InChIKey of 3-chloro-5-nitro-4-piperidin-1-yl-1H-pyridazin-6-one?
The InChIKey is GCSLDSSDIRPLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4O3/c10-8-6(13-4-2-1-3-5-13)7(14(16)17)9(15)12-11-8/h1-5H2,(H,12,15).
What are the key properties of 3-chloro-5-nitro-4-piperidin-1-yl-1H-pyridazin-6-one?
3-chloro-5-nitro-4-piperidin-1-yl-1H-pyridazin-6-one has a molecular weight of 258.66 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-nitro-4-piperidin-1-yl-1H-pyridazin-6-one is sourced from PubChem (CID 170959013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).