3-nitro-2,3-dihydropyridine

C5H6N2O2 — CID 57047118

IUPAC3-nitro-2,3-dihydropyridine
SMILESO=[N+]([O-])C1C=CC=NC1
InChIInChI=1S/C5H6N2O2/c8-7(9)5-2-1-3-6-4-5/h1-3,5H,4H2
InChIKeyPLUAADCXRYVDFQ-UHFFFAOYSA-N
MW126.11 g/mol
LogP0.27
Rot. Bonds1

About 3-nitro-2,3-dihydropyridine

3-nitro-2,3-dihydropyridine (PubChem CID 57047118) has the molecular formula C5H6N2O2 and a molecular weight of 126.11 g/mol. Its IUPAC name is 3-nitro-2,3-dihydropyridine.

Molecular Properties

Compound Name3-nitro-2,3-dihydropyridine
PubChem CID57047118
Molecular FormulaC5H6N2O2
Molecular Weight126.11 g/mol
Exact Mass126.04
IUPAC Name3-nitro-2,3-dihydropyridine
SMILESO=[N+]([O-])C1C=CC=NC1
InChIInChI=1S/C5H6N2O2/c8-7(9)5-2-1-3-6-4-5/h1-3,5H,4H2
InChIKeyPLUAADCXRYVDFQ-UHFFFAOYSA-N
XLogP0.27
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.11
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-nitro-2,3-dihydropyridine?
The IUPAC name of 3-nitro-2,3-dihydropyridine (CID 57047118) is 3-nitro-2,3-dihydropyridine.
What is the SMILES notation for 3-nitro-2,3-dihydropyridine?
The canonical SMILES for 3-nitro-2,3-dihydropyridine is O=[N+]([O-])C1C=CC=NC1.
What is the InChIKey of 3-nitro-2,3-dihydropyridine?
The InChIKey is PLUAADCXRYVDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2/c8-7(9)5-2-1-3-6-4-5/h1-3,5H,4H2.
What are the key properties of 3-nitro-2,3-dihydropyridine?
3-nitro-2,3-dihydropyridine has a molecular weight of 126.11 g/mol, XLogP of 0.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2,3-dihydropyridine is sourced from PubChem (CID 57047118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).