3-[5-(2-acetamidoethoxy)-1,3-dioxoisoindol-2-yl]propyl nitrate

C15H17N3O7 — CID 70470124

IUPAC3-[5-(2-acetamidoethoxy)-1,3-dioxoisoindol-2-yl]propyl nitrate
SMILESCC(=O)NCCOc1ccc2c(c1)C(=O)N(CCCO[N+](=O)[O-])C2=O
InChIInChI=1S/C15H17N3O7/c1-10(19)16-5-8-24-11-3-4-12-13(9-11)15(21)17(14(12)20)6-2-7-25-18(22)23/h3-4,9H,2,5-8H2,1H3,(H,16,19)
InChIKeyTXNOWTHDAYCTKF-UHFFFAOYSA-N
MW351.32 g/mol
LogP0.40
Rot. Bonds9

About 3-[5-(2-acetamidoethoxy)-1,3-dioxoisoindol-2-yl]propyl nitrate

3-[5-(2-acetamidoethoxy)-1,3-dioxoisoindol-2-yl]propyl nitrate (PubChem CID 70470124) has the molecular formula C15H17N3O7 and a molecular weight of 351.32 g/mol. Its IUPAC name is 3-[5-(2-acetamidoethoxy)-1,3-dioxoisoindol-2-yl]propyl nitrate.

Molecular Properties

Compound Name3-[5-(2-acetamidoethoxy)-1,3-dioxoisoindol-2-yl]propyl nitrate
PubChem CID70470124
Molecular FormulaC15H17N3O7
Molecular Weight351.32 g/mol
Exact Mass351.11
IUPAC Name3-[5-(2-acetamidoethoxy)-1,3-dioxoisoindol-2-yl]propyl nitrate
SMILESCC(=O)NCCOc1ccc2c(c1)C(=O)N(CCCO[N+](=O)[O-])C2=O
InChIInChI=1S/C15H17N3O7/c1-10(19)16-5-8-24-11-3-4-12-13(9-11)15(21)17(14(12)20)6-2-7-25-18(22)23/h3-4,9H,2,5-8H2,1H3,(H,16,19)
InChIKeyTXNOWTHDAYCTKF-UHFFFAOYSA-N
XLogP0.40
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[5-[2-(methylamino)ethoxy]-1,3-dioxoisoindol-2-yl]ethyl nitrate
CID 70471333
4-[5-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]-1,3-dioxoisoindol-2-yl]butyl nitrate
CID 70471105
ethyl 4-[3-[2-(3-nitrooxypropyl)-1,3-dioxoisoindol-5-yl]oxypropyl]piperazine-1-carboxylate
CID 70470820
2-(5-ethoxy-1,3-dioxoisoindol-2-yl)ethyl nitrate
CID 70470146
3-[5-(3-amino-2-hydroxy-4-methylpentoxy)-1,3-dioxoisoindol-2-yl]propyl nitrate
CID 70470250
2-[5-[2-[methyl(propanoyl)amino]ethoxy]-1,3-dioxoisoindol-2-yl]ethyl nitrate
CID 70471116
4-[5-[1-(methylamino)hexoxy]-1,3-dioxoisoindol-2-yl]butyl nitrate
CID 70470775
N-[2-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]ethyl]acetamide
CID 108890314
3-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]propyl acetate
CID 2264146
3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 2-(3-methyl-4-nitrophenoxy)acetate
CID 2072660
2-[3-(4-chlorophenoxy)propyl]-5-nitroisoindole-1,3-dione
CID 16569429
1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-[2-(4-methoxyphenoxy)ethyl]urea
CID 108889568

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-acetamidoethoxy)-1,3-dioxoisoindol-2-yl]propyl nitrate?
The IUPAC name of 3-[5-(2-acetamidoethoxy)-1,3-dioxoisoindol-2-yl]propyl nitrate (CID 70470124) is 3-[5-(2-acetamidoethoxy)-1,3-dioxoisoindol-2-yl]propyl nitrate.
What is the SMILES notation for 3-[5-(2-acetamidoethoxy)-1,3-dioxoisoindol-2-yl]propyl nitrate?
The canonical SMILES for 3-[5-(2-acetamidoethoxy)-1,3-dioxoisoindol-2-yl]propyl nitrate is CC(=O)NCCOc1ccc2c(c1)C(=O)N(CCCO[N+](=O)[O-])C2=O.
What is the InChIKey of 3-[5-(2-acetamidoethoxy)-1,3-dioxoisoindol-2-yl]propyl nitrate?
The InChIKey is TXNOWTHDAYCTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O7/c1-10(19)16-5-8-24-11-3-4-12-13(9-11)15(21)17(14(12)20)6-2-7-25-18(22)23/h3-4,9H,2,5-8H2,1H3,(H,16,19).
What are the key properties of 3-[5-(2-acetamidoethoxy)-1,3-dioxoisoindol-2-yl]propyl nitrate?
3-[5-(2-acetamidoethoxy)-1,3-dioxoisoindol-2-yl]propyl nitrate has a molecular weight of 351.32 g/mol, XLogP of 0.40, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-acetamidoethoxy)-1,3-dioxoisoindol-2-yl]propyl nitrate is sourced from PubChem (CID 70470124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).