1-(1,3-thiazol-2-yl)ethyl nitrate

C5H6N2O3S — CID 11321243

IUPAC1-(1,3-thiazol-2-yl)ethyl nitrate
SMILESCC(O[N+](=O)[O-])c1nccs1
InChIInChI=1S/C5H6N2O3S/c1-4(10-7(8)9)5-6-2-3-11-5/h2-4H,1H3
InChIKeyMHPISUHOUVWSKU-UHFFFAOYSA-N
MW174.18 g/mol
LogP1.41
Rot. Bonds3

About 1-(1,3-thiazol-2-yl)ethyl nitrate

1-(1,3-thiazol-2-yl)ethyl nitrate (PubChem CID 11321243) has the molecular formula C5H6N2O3S and a molecular weight of 174.18 g/mol. Its IUPAC name is 1-(1,3-thiazol-2-yl)ethyl nitrate.

Molecular Properties

Compound Name1-(1,3-thiazol-2-yl)ethyl nitrate
PubChem CID11321243
Molecular FormulaC5H6N2O3S
Molecular Weight174.18 g/mol
Exact Mass174.01
IUPAC Name1-(1,3-thiazol-2-yl)ethyl nitrate
SMILESCC(O[N+](=O)[O-])c1nccs1
InChIInChI=1S/C5H6N2O3S/c1-4(10-7(8)9)5-6-2-3-11-5/h2-4H,1H3
InChIKeyMHPISUHOUVWSKU-UHFFFAOYSA-N
XLogP1.41
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.18
LogP ≤ 51.41
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-(1,3-thiazol-2-yl)ethyl nitrate?
The IUPAC name of 1-(1,3-thiazol-2-yl)ethyl nitrate (CID 11321243) is 1-(1,3-thiazol-2-yl)ethyl nitrate.
What is the SMILES notation for 1-(1,3-thiazol-2-yl)ethyl nitrate?
The canonical SMILES for 1-(1,3-thiazol-2-yl)ethyl nitrate is CC(O[N+](=O)[O-])c1nccs1.
What is the InChIKey of 1-(1,3-thiazol-2-yl)ethyl nitrate?
The InChIKey is MHPISUHOUVWSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O3S/c1-4(10-7(8)9)5-6-2-3-11-5/h2-4H,1H3.
What are the key properties of 1-(1,3-thiazol-2-yl)ethyl nitrate?
1-(1,3-thiazol-2-yl)ethyl nitrate has a molecular weight of 174.18 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-thiazol-2-yl)ethyl nitrate is sourced from PubChem (CID 11321243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).