1,2-thiazol-3-yl nitrate

C3H2N2O3S — CID 174775251

IUPAC1,2-thiazol-3-yl nitrate
SMILESO=[N+]([O-])Oc1ccsn1
InChIInChI=1S/C3H2N2O3S/c6-5(7)8-3-1-2-9-4-3/h1-2H
InChIKeyUTWLXYSCEHNWPN-UHFFFAOYSA-N
MW146.13 g/mol
LogP0.71
Rot. Bonds2

About 1,2-thiazol-3-yl nitrate

1,2-thiazol-3-yl nitrate (PubChem CID 174775251) has the molecular formula C3H2N2O3S and a molecular weight of 146.13 g/mol. Its IUPAC name is 1,2-thiazol-3-yl nitrate.

Molecular Properties

Compound Name1,2-thiazol-3-yl nitrate
PubChem CID174775251
Molecular FormulaC3H2N2O3S
Molecular Weight146.13 g/mol
Exact Mass145.98
IUPAC Name1,2-thiazol-3-yl nitrate
SMILESO=[N+]([O-])Oc1ccsn1
InChIInChI=1S/C3H2N2O3S/c6-5(7)8-3-1-2-9-4-3/h1-2H
InChIKeyUTWLXYSCEHNWPN-UHFFFAOYSA-N
XLogP0.71
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.13
LogP ≤ 50.71
H-Bond Donors ≤ 50
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 1,2-thiazol-3-yl nitrate?
The IUPAC name of 1,2-thiazol-3-yl nitrate (CID 174775251) is 1,2-thiazol-3-yl nitrate.
What is the SMILES notation for 1,2-thiazol-3-yl nitrate?
The canonical SMILES for 1,2-thiazol-3-yl nitrate is O=[N+]([O-])Oc1ccsn1.
What is the InChIKey of 1,2-thiazol-3-yl nitrate?
The InChIKey is UTWLXYSCEHNWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2N2O3S/c6-5(7)8-3-1-2-9-4-3/h1-2H.
What are the key properties of 1,2-thiazol-3-yl nitrate?
1,2-thiazol-3-yl nitrate has a molecular weight of 146.13 g/mol, XLogP of 0.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-thiazol-3-yl nitrate is sourced from PubChem (CID 174775251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).