2-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate

C13H13FN2O3S — CID 11687967

IUPAC2-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate
SMILESCc1cc(F)ccc1-c1nc(C)c(CCO[N+](=O)[O-])s1
InChIInChI=1S/C13H13FN2O3S/c1-8-7-10(14)3-4-11(8)13-15-9(2)12(20-13)5-6-19-16(17)18/h3-4,7H,5-6H2,1-2H3
InChIKeyFYWPSXSZUIZQSM-UHFFFAOYSA-N
MW296.32 g/mol
LogP3.32
Rot. Bonds5

About 2-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate

2-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate (PubChem CID 11687967) has the molecular formula C13H13FN2O3S and a molecular weight of 296.32 g/mol. Its IUPAC name is 2-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate.

Molecular Properties

Compound Name2-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate
PubChem CID11687967
Molecular FormulaC13H13FN2O3S
Molecular Weight296.32 g/mol
Exact Mass296.06
IUPAC Name2-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate
SMILESCc1cc(F)ccc1-c1nc(C)c(CCO[N+](=O)[O-])s1
InChIInChI=1S/C13H13FN2O3S/c1-8-7-10(14)3-4-11(8)13-15-9(2)12(20-13)5-6-19-16(17)18/h3-4,7H,5-6H2,1-2H3
InChIKeyFYWPSXSZUIZQSM-UHFFFAOYSA-N
XLogP3.32
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.32
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 2-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate?
The IUPAC name of 2-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate (CID 11687967) is 2-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate.
What is the SMILES notation for 2-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate?
The canonical SMILES for 2-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate is Cc1cc(F)ccc1-c1nc(C)c(CCO[N+](=O)[O-])s1.
What is the InChIKey of 2-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate?
The InChIKey is FYWPSXSZUIZQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3S/c1-8-7-10(14)3-4-11(8)13-15-9(2)12(20-13)5-6-19-16(17)18/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 2-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate?
2-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate has a molecular weight of 296.32 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate is sourced from PubChem (CID 11687967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).