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

C13H25N3O3S — CID 143129439

IUPAC2-[2-(1-aminopropyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate;2-methylpropane
SMILESCC(C)C.CCC(N)c1nc(C)c(CCO[N+](=O)[O-])s1
InChIInChI=1S/C9H15N3O3S.C4H10/c1-3-7(10)9-11-6(2)8(16-9)4-5-15-12(13)14;1-4(2)3/h7H,3-5,10H2,1-2H3;4H,1-3H3
InChIKeyUJKHWIXHIOZTSO-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.27
Rot. Bonds6

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

2-[2-(1-aminopropyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate;2-methylpropane (PubChem CID 143129439) has the molecular formula C13H25N3O3S and a molecular weight of 303.43 g/mol. Its IUPAC name is 2-[2-(1-aminopropyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate;2-methylpropane.

Molecular Properties

Compound Name2-[2-(1-aminopropyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate;2-methylpropane
PubChem CID143129439
Molecular FormulaC13H25N3O3S
Molecular Weight303.43 g/mol
Exact Mass303.16
IUPAC Name2-[2-(1-aminopropyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate;2-methylpropane
SMILESCC(C)C.CCC(N)c1nc(C)c(CCO[N+](=O)[O-])s1
InChIInChI=1S/C9H15N3O3S.C4H10/c1-3-7(10)9-11-6(2)8(16-9)4-5-15-12(13)14;1-4(2)3/h7H,3-5,10H2,1-2H3;4H,1-3H3
InChIKeyUJKHWIXHIOZTSO-UHFFFAOYSA-N
XLogP3.27
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(1-aminopropyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate;2-methylpropane?
The IUPAC name of 2-[2-(1-aminopropyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate;2-methylpropane (CID 143129439) is 2-[2-(1-aminopropyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate;2-methylpropane.
What is the SMILES notation for 2-[2-(1-aminopropyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate;2-methylpropane?
The canonical SMILES for 2-[2-(1-aminopropyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate;2-methylpropane is CC(C)C.CCC(N)c1nc(C)c(CCO[N+](=O)[O-])s1.
What is the InChIKey of 2-[2-(1-aminopropyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate;2-methylpropane?
The InChIKey is UJKHWIXHIOZTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3S.C4H10/c1-3-7(10)9-11-6(2)8(16-9)4-5-15-12(13)14;1-4(2)3/h7H,3-5,10H2,1-2H3;4H,1-3H3.
What are the key properties of 2-[2-(1-aminopropyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate;2-methylpropane?
2-[2-(1-aminopropyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate;2-methylpropane has a molecular weight of 303.43 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-aminopropyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate;2-methylpropane is sourced from PubChem (CID 143129439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).