[1-(4-methyl-1,3-thiazol-2-yl)-2-nitrooxyethyl] nitrate

C6H7N3O6S — CID 91156150

IUPAC[1-(4-methyl-1,3-thiazol-2-yl)-2-nitrooxyethyl] nitrate
SMILESCc1csc(C(CO[N+](=O)[O-])O[N+](=O)[O-])n1
InChIInChI=1S/C6H7N3O6S/c1-4-3-16-6(7-4)5(15-9(12)13)2-14-8(10)11/h3,5H,2H2,1H3
InChIKeyUPDITOPRXNXLIK-UHFFFAOYSA-N
MW249.20 g/mol
LogP0.91
Rot. Bonds6

About [1-(4-methyl-1,3-thiazol-2-yl)-2-nitrooxyethyl] nitrate

[1-(4-methyl-1,3-thiazol-2-yl)-2-nitrooxyethyl] nitrate (PubChem CID 91156150) has the molecular formula C6H7N3O6S and a molecular weight of 249.20 g/mol. Its IUPAC name is [1-(4-methyl-1,3-thiazol-2-yl)-2-nitrooxyethyl] nitrate.

Molecular Properties

Compound Name[1-(4-methyl-1,3-thiazol-2-yl)-2-nitrooxyethyl] nitrate
PubChem CID91156150
Molecular FormulaC6H7N3O6S
Molecular Weight249.20 g/mol
Exact Mass249.01
IUPAC Name[1-(4-methyl-1,3-thiazol-2-yl)-2-nitrooxyethyl] nitrate
SMILESCc1csc(C(CO[N+](=O)[O-])O[N+](=O)[O-])n1
InChIInChI=1S/C6H7N3O6S/c1-4-3-16-6(7-4)5(15-9(12)13)2-14-8(10)11/h3,5H,2H2,1H3
InChIKeyUPDITOPRXNXLIK-UHFFFAOYSA-N
XLogP0.91
TPSA117.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.20
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(4-methyl-1,3-thiazol-2-yl)-2-nitrooxyethyl] nitrate?
The IUPAC name of [1-(4-methyl-1,3-thiazol-2-yl)-2-nitrooxyethyl] nitrate (CID 91156150) is [1-(4-methyl-1,3-thiazol-2-yl)-2-nitrooxyethyl] nitrate.
What is the SMILES notation for [1-(4-methyl-1,3-thiazol-2-yl)-2-nitrooxyethyl] nitrate?
The canonical SMILES for [1-(4-methyl-1,3-thiazol-2-yl)-2-nitrooxyethyl] nitrate is Cc1csc(C(CO[N+](=O)[O-])O[N+](=O)[O-])n1.
What is the InChIKey of [1-(4-methyl-1,3-thiazol-2-yl)-2-nitrooxyethyl] nitrate?
The InChIKey is UPDITOPRXNXLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O6S/c1-4-3-16-6(7-4)5(15-9(12)13)2-14-8(10)11/h3,5H,2H2,1H3.
What are the key properties of [1-(4-methyl-1,3-thiazol-2-yl)-2-nitrooxyethyl] nitrate?
[1-(4-methyl-1,3-thiazol-2-yl)-2-nitrooxyethyl] nitrate has a molecular weight of 249.20 g/mol, XLogP of 0.91, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methyl-1,3-thiazol-2-yl)-2-nitrooxyethyl] nitrate is sourced from PubChem (CID 91156150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).