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

C11H19N3O3S — CID 69053922

IUPAC2-[2-(1-amino-3-methylbutyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate
SMILESCc1nc(C(N)CC(C)C)sc1CCO[N+](=O)[O-]
InChIInChI=1S/C11H19N3O3S/c1-7(2)6-9(12)11-13-8(3)10(18-11)4-5-17-14(15)16/h7,9H,4-6,12H2,1-3H3
InChIKeyNUWYBNYEYLENSE-UHFFFAOYSA-N
MW273.36 g/mol
LogP2.25
Rot. Bonds7

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

2-[2-(1-amino-3-methylbutyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate (PubChem CID 69053922) has the molecular formula C11H19N3O3S and a molecular weight of 273.36 g/mol. Its IUPAC name is 2-[2-(1-amino-3-methylbutyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate.

Molecular Properties

Compound Name2-[2-(1-amino-3-methylbutyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate
PubChem CID69053922
Molecular FormulaC11H19N3O3S
Molecular Weight273.36 g/mol
Exact Mass273.11
IUPAC Name2-[2-(1-amino-3-methylbutyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate
SMILESCc1nc(C(N)CC(C)C)sc1CCO[N+](=O)[O-]
InChIInChI=1S/C11H19N3O3S/c1-7(2)6-9(12)11-13-8(3)10(18-11)4-5-17-14(15)16/h7,9H,4-6,12H2,1-3H3
InChIKeyNUWYBNYEYLENSE-UHFFFAOYSA-N
XLogP2.25
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.25
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-amino-3-methylbutyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate?
The IUPAC name of 2-[2-(1-amino-3-methylbutyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate (CID 69053922) is 2-[2-(1-amino-3-methylbutyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate.
What is the SMILES notation for 2-[2-(1-amino-3-methylbutyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate?
The canonical SMILES for 2-[2-(1-amino-3-methylbutyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate is Cc1nc(C(N)CC(C)C)sc1CCO[N+](=O)[O-].
What is the InChIKey of 2-[2-(1-amino-3-methylbutyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate?
The InChIKey is NUWYBNYEYLENSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3S/c1-7(2)6-9(12)11-13-8(3)10(18-11)4-5-17-14(15)16/h7,9H,4-6,12H2,1-3H3.
What are the key properties of 2-[2-(1-amino-3-methylbutyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate?
2-[2-(1-amino-3-methylbutyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate has a molecular weight of 273.36 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-amino-3-methylbutyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate is sourced from PubChem (CID 69053922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).