2-[5-[2-[methyl(propanoyl)amino]ethoxy]-1,3-dioxoisoindol-2-yl]ethyl nitrate

C16H19N3O7 — CID 70471116

IUPAC2-[5-[2-[methyl(propanoyl)amino]ethoxy]-1,3-dioxoisoindol-2-yl]ethyl nitrate
SMILESCCC(=O)N(C)CCOc1ccc2c(c1)C(=O)N(CCO[N+](=O)[O-])C2=O
InChIInChI=1S/C16H19N3O7/c1-3-14(20)17(2)6-8-25-11-4-5-12-13(10-11)16(22)18(15(12)21)7-9-26-19(23)24/h4-5,10H,3,6-9H2,1-2H3
InChIKeyVRLGNHBQSZLYHW-UHFFFAOYSA-N
MW365.34 g/mol
LogP0.74
Rot. Bonds9

About 2-[5-[2-[methyl(propanoyl)amino]ethoxy]-1,3-dioxoisoindol-2-yl]ethyl nitrate

2-[5-[2-[methyl(propanoyl)amino]ethoxy]-1,3-dioxoisoindol-2-yl]ethyl nitrate (PubChem CID 70471116) has the molecular formula C16H19N3O7 and a molecular weight of 365.34 g/mol. Its IUPAC name is 2-[5-[2-[methyl(propanoyl)amino]ethoxy]-1,3-dioxoisoindol-2-yl]ethyl nitrate.

Molecular Properties

Compound Name2-[5-[2-[methyl(propanoyl)amino]ethoxy]-1,3-dioxoisoindol-2-yl]ethyl nitrate
PubChem CID70471116
Molecular FormulaC16H19N3O7
Molecular Weight365.34 g/mol
Exact Mass365.12
IUPAC Name2-[5-[2-[methyl(propanoyl)amino]ethoxy]-1,3-dioxoisoindol-2-yl]ethyl nitrate
SMILESCCC(=O)N(C)CCOc1ccc2c(c1)C(=O)N(CCO[N+](=O)[O-])C2=O
InChIInChI=1S/C16H19N3O7/c1-3-14(20)17(2)6-8-25-11-4-5-12-13(10-11)16(22)18(15(12)21)7-9-26-19(23)24/h4-5,10H,3,6-9H2,1-2H3
InChIKeyVRLGNHBQSZLYHW-UHFFFAOYSA-N
XLogP0.74
TPSA119.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-ethoxy-1,3-dioxoisoindol-2-yl)ethyl nitrate
CID 70470146
2-[5-[2-(methylamino)ethoxy]-1,3-dioxoisoindol-2-yl]ethyl nitrate
CID 70471333
ethyl 4-[3-[2-(3-nitrooxypropyl)-1,3-dioxoisoindol-5-yl]oxypropyl]piperazine-1-carboxylate
CID 70470820
3-[5-(2-acetamidoethoxy)-1,3-dioxoisoindol-2-yl]propyl nitrate
CID 70470124
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 27447917
4-[5-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]-1,3-dioxoisoindol-2-yl]butyl nitrate
CID 70471105
2-[5-(2-hydroxy-3-piperidin-1-ylpropoxy)-1,3-dioxoisoindol-2-yl]ethyl nitrate
CID 70471095
N-[2-(3-chlorophenoxy)ethyl]-N-methyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 31643906
3-[5-(3-amino-2-hydroxy-4-methylpentoxy)-1,3-dioxoisoindol-2-yl]propyl nitrate
CID 70470250
4-[5-[1-(methylamino)hexoxy]-1,3-dioxoisoindol-2-yl]butyl nitrate
CID 70470775
N-[2-(4-chlorophenoxy)ethyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide
CID 30279170
[1-[1,3-dioxo-5-(2-pyrrolidin-1-ylethoxy)isoindol-2-yl]-3-nitrooxypropan-2-yl] nitrate
CID 88690392

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[methyl(propanoyl)amino]ethoxy]-1,3-dioxoisoindol-2-yl]ethyl nitrate?
The IUPAC name of 2-[5-[2-[methyl(propanoyl)amino]ethoxy]-1,3-dioxoisoindol-2-yl]ethyl nitrate (CID 70471116) is 2-[5-[2-[methyl(propanoyl)amino]ethoxy]-1,3-dioxoisoindol-2-yl]ethyl nitrate.
What is the SMILES notation for 2-[5-[2-[methyl(propanoyl)amino]ethoxy]-1,3-dioxoisoindol-2-yl]ethyl nitrate?
The canonical SMILES for 2-[5-[2-[methyl(propanoyl)amino]ethoxy]-1,3-dioxoisoindol-2-yl]ethyl nitrate is CCC(=O)N(C)CCOc1ccc2c(c1)C(=O)N(CCO[N+](=O)[O-])C2=O.
What is the InChIKey of 2-[5-[2-[methyl(propanoyl)amino]ethoxy]-1,3-dioxoisoindol-2-yl]ethyl nitrate?
The InChIKey is VRLGNHBQSZLYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O7/c1-3-14(20)17(2)6-8-25-11-4-5-12-13(10-11)16(22)18(15(12)21)7-9-26-19(23)24/h4-5,10H,3,6-9H2,1-2H3.
What are the key properties of 2-[5-[2-[methyl(propanoyl)amino]ethoxy]-1,3-dioxoisoindol-2-yl]ethyl nitrate?
2-[5-[2-[methyl(propanoyl)amino]ethoxy]-1,3-dioxoisoindol-2-yl]ethyl nitrate has a molecular weight of 365.34 g/mol, XLogP of 0.74, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[methyl(propanoyl)amino]ethoxy]-1,3-dioxoisoindol-2-yl]ethyl nitrate is sourced from PubChem (CID 70471116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).