1-(4-methyl-1,3-thiazol-5-yl)propyl nitrate

C7H10N2O3S — CID 18714865

IUPAC1-(4-methyl-1,3-thiazol-5-yl)propyl nitrate
SMILESCCC(O[N+](=O)[O-])c1scnc1C
InChIInChI=1S/C7H10N2O3S/c1-3-6(12-9(10)11)7-5(2)8-4-13-7/h4,6H,3H2,1-2H3
InChIKeyBLSZLSPMAWKESG-UHFFFAOYSA-N
MW202.23 g/mol
LogP2.11
Rot. Bonds4

About 1-(4-methyl-1,3-thiazol-5-yl)propyl nitrate

1-(4-methyl-1,3-thiazol-5-yl)propyl nitrate (PubChem CID 18714865) has the molecular formula C7H10N2O3S and a molecular weight of 202.23 g/mol. Its IUPAC name is 1-(4-methyl-1,3-thiazol-5-yl)propyl nitrate.

Molecular Properties

Compound Name1-(4-methyl-1,3-thiazol-5-yl)propyl nitrate
PubChem CID18714865
Molecular FormulaC7H10N2O3S
Molecular Weight202.23 g/mol
Exact Mass202.04
IUPAC Name1-(4-methyl-1,3-thiazol-5-yl)propyl nitrate
SMILESCCC(O[N+](=O)[O-])c1scnc1C
InChIInChI=1S/C7H10N2O3S/c1-3-6(12-9(10)11)7-5(2)8-4-13-7/h4,6H,3H2,1-2H3
InChIKeyBLSZLSPMAWKESG-UHFFFAOYSA-N
XLogP2.11
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.23
LogP ≤ 52.11
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-(4-methyl-1,3-thiazol-5-yl)propyl nitrate?
The IUPAC name of 1-(4-methyl-1,3-thiazol-5-yl)propyl nitrate (CID 18714865) is 1-(4-methyl-1,3-thiazol-5-yl)propyl nitrate.
What is the SMILES notation for 1-(4-methyl-1,3-thiazol-5-yl)propyl nitrate?
The canonical SMILES for 1-(4-methyl-1,3-thiazol-5-yl)propyl nitrate is CCC(O[N+](=O)[O-])c1scnc1C.
What is the InChIKey of 1-(4-methyl-1,3-thiazol-5-yl)propyl nitrate?
The InChIKey is BLSZLSPMAWKESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3S/c1-3-6(12-9(10)11)7-5(2)8-4-13-7/h4,6H,3H2,1-2H3.
What are the key properties of 1-(4-methyl-1,3-thiazol-5-yl)propyl nitrate?
1-(4-methyl-1,3-thiazol-5-yl)propyl nitrate has a molecular weight of 202.23 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-1,3-thiazol-5-yl)propyl nitrate is sourced from PubChem (CID 18714865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).