4-nitro-2H-pyridin-1-ium 1-oxide

C5H5N2O3+ — CID 53411117

IUPAC4-nitro-2H-pyridin-1-ium 1-oxide
SMILESO=[N+]1C=CC([N+](=O)[O-])=CC1
InChIInChI=1S/C5H5N2O3/c8-6-3-1-5(2-4-6)7(9)10/h1-3H,4H2/q+1
InChIKeyCSCVTJQQUBMRRI-UHFFFAOYSA-N
MW141.11 g/mol
LogP0.45
Rot. Bonds1

About 4-nitro-2H-pyridin-1-ium 1-oxide

4-nitro-2H-pyridin-1-ium 1-oxide (PubChem CID 53411117) has the molecular formula C5H5N2O3+ and a molecular weight of 141.11 g/mol. Its IUPAC name is 4-nitro-2H-pyridin-1-ium 1-oxide.

Molecular Properties

Compound Name4-nitro-2H-pyridin-1-ium 1-oxide
PubChem CID53411117
Molecular FormulaC5H5N2O3+
Molecular Weight141.11 g/mol
Exact Mass141.03
IUPAC Name4-nitro-2H-pyridin-1-ium 1-oxide
SMILESO=[N+]1C=CC([N+](=O)[O-])=CC1
InChIInChI=1S/C5H5N2O3/c8-6-3-1-5(2-4-6)7(9)10/h1-3H,4H2/q+1
InChIKeyCSCVTJQQUBMRRI-UHFFFAOYSA-N
XLogP0.45
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.11
LogP ≤ 50.45
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-nitro-2H-pyridin-1-ium 1-oxide?
The IUPAC name of 4-nitro-2H-pyridin-1-ium 1-oxide (CID 53411117) is 4-nitro-2H-pyridin-1-ium 1-oxide.
What is the SMILES notation for 4-nitro-2H-pyridin-1-ium 1-oxide?
The canonical SMILES for 4-nitro-2H-pyridin-1-ium 1-oxide is O=[N+]1C=CC([N+](=O)[O-])=CC1.
What is the InChIKey of 4-nitro-2H-pyridin-1-ium 1-oxide?
The InChIKey is CSCVTJQQUBMRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N2O3/c8-6-3-1-5(2-4-6)7(9)10/h1-3H,4H2/q+1.
What are the key properties of 4-nitro-2H-pyridin-1-ium 1-oxide?
4-nitro-2H-pyridin-1-ium 1-oxide has a molecular weight of 141.11 g/mol, XLogP of 0.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2H-pyridin-1-ium 1-oxide is sourced from PubChem (CID 53411117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).