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

C12H11FN2O3S — CID 11608886

IUPAC2-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate
SMILESCc1nc(-c2ccccc2F)sc1CCO[N+](=O)[O-]
InChIInChI=1S/C12H11FN2O3S/c1-8-11(6-7-18-15(16)17)19-12(14-8)9-4-2-3-5-10(9)13/h2-5H,6-7H2,1H3
InChIKeyRLPYFRPGAKEMDL-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.01
Rot. Bonds5

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

2-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate (PubChem CID 11608886) has the molecular formula C12H11FN2O3S and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate.

Molecular Properties

Compound Name2-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate
PubChem CID11608886
Molecular FormulaC12H11FN2O3S
Molecular Weight282.30 g/mol
Exact Mass282.05
IUPAC Name2-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate
SMILESCc1nc(-c2ccccc2F)sc1CCO[N+](=O)[O-]
InChIInChI=1S/C12H11FN2O3S/c1-8-11(6-7-18-15(16)17)19-12(14-8)9-4-2-3-5-10(9)13/h2-5H,6-7H2,1H3
InChIKeyRLPYFRPGAKEMDL-UHFFFAOYSA-N
XLogP3.01
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.01
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-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate?
The IUPAC name of 2-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate (CID 11608886) is 2-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate.
What is the SMILES notation for 2-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate?
The canonical SMILES for 2-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate is Cc1nc(-c2ccccc2F)sc1CCO[N+](=O)[O-].
What is the InChIKey of 2-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate?
The InChIKey is RLPYFRPGAKEMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O3S/c1-8-11(6-7-18-15(16)17)19-12(14-8)9-4-2-3-5-10(9)13/h2-5H,6-7H2,1H3.
What are the key properties of 2-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate?
2-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate has a molecular weight of 282.30 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate is sourced from PubChem (CID 11608886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).