1-nitro-3,6-dihydro-2H-pyridine

C5H8N2O2 — CID 141406660

IUPAC1-nitro-3,6-dihydro-2H-pyridine
SMILESO=[N+]([O-])N1CC=CCC1
InChIInChI=1S/C5H8N2O2/c8-7(9)6-4-2-1-3-5-6/h1-2H,3-5H2
InChIKeyFOEAMYJWWUPTRT-UHFFFAOYSA-N
MW128.13 g/mol
LogP0.44
Rot. Bonds1

About 1-nitro-3,6-dihydro-2H-pyridine

1-nitro-3,6-dihydro-2H-pyridine (PubChem CID 141406660) has the molecular formula C5H8N2O2 and a molecular weight of 128.13 g/mol. Its IUPAC name is 1-nitro-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-nitro-3,6-dihydro-2H-pyridine
PubChem CID141406660
Molecular FormulaC5H8N2O2
Molecular Weight128.13 g/mol
Exact Mass128.06
IUPAC Name1-nitro-3,6-dihydro-2H-pyridine
SMILESO=[N+]([O-])N1CC=CCC1
InChIInChI=1S/C5H8N2O2/c8-7(9)6-4-2-1-3-5-6/h1-2H,3-5H2
InChIKeyFOEAMYJWWUPTRT-UHFFFAOYSA-N
XLogP0.44
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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-nitro-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-nitro-3,6-dihydro-2H-pyridine (CID 141406660) is 1-nitro-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-nitro-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-nitro-3,6-dihydro-2H-pyridine is O=[N+]([O-])N1CC=CCC1.
What is the InChIKey of 1-nitro-3,6-dihydro-2H-pyridine?
The InChIKey is FOEAMYJWWUPTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O2/c8-7(9)6-4-2-1-3-5-6/h1-2H,3-5H2.
What are the key properties of 1-nitro-3,6-dihydro-2H-pyridine?
1-nitro-3,6-dihydro-2H-pyridine has a molecular weight of 128.13 g/mol, XLogP of 0.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 141406660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).