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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).