pyridin-2-yl nitrate

C5H4N2O3 — CID 54396083

IUPACpyridin-2-yl nitrate
SMILESO=[N+]([O-])Oc1ccccn1
InChIInChI=1S/C5H4N2O3/c8-7(9)10-5-3-1-2-4-6-5/h1-4H
InChIKeyVKAUJKYXPJELEV-UHFFFAOYSA-N
MW140.10 g/mol
LogP0.65
Rot. Bonds2

About pyridin-2-yl nitrate

pyridin-2-yl nitrate (PubChem CID 54396083) has the molecular formula C5H4N2O3 and a molecular weight of 140.10 g/mol. Its IUPAC name is pyridin-2-yl nitrate.

Molecular Properties

Compound Namepyridin-2-yl nitrate
PubChem CID54396083
Molecular FormulaC5H4N2O3
Molecular Weight140.10 g/mol
Exact Mass140.02
IUPAC Namepyridin-2-yl nitrate
SMILESO=[N+]([O-])Oc1ccccn1
InChIInChI=1S/C5H4N2O3/c8-7(9)10-5-3-1-2-4-6-5/h1-4H
InChIKeyVKAUJKYXPJELEV-UHFFFAOYSA-N
XLogP0.65
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.10
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 pyridin-2-yl nitrate?
The IUPAC name of pyridin-2-yl nitrate (CID 54396083) is pyridin-2-yl nitrate.
What is the SMILES notation for pyridin-2-yl nitrate?
The canonical SMILES for pyridin-2-yl nitrate is O=[N+]([O-])Oc1ccccn1.
What is the InChIKey of pyridin-2-yl nitrate?
The InChIKey is VKAUJKYXPJELEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O3/c8-7(9)10-5-3-1-2-4-6-5/h1-4H.
What are the key properties of pyridin-2-yl nitrate?
pyridin-2-yl nitrate has a molecular weight of 140.10 g/mol, XLogP of 0.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-yl nitrate is sourced from PubChem (CID 54396083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).