4-[5-[1-(methylamino)hexoxy]-1,3-dioxoisoindol-2-yl]butyl nitrate

C19H27N3O6 — CID 70470775

IUPAC4-[5-[1-(methylamino)hexoxy]-1,3-dioxoisoindol-2-yl]butyl nitrate
SMILESCCCCCC(NC)Oc1ccc2c(c1)C(=O)N(CCCCO[N+](=O)[O-])C2=O
InChIInChI=1S/C19H27N3O6/c1-3-4-5-8-17(20-2)28-14-9-10-15-16(13-14)19(24)21(18(15)23)11-6-7-12-27-22(25)26/h9-10,13,17,20H,3-8,11-12H2,1-2H3
InChIKeyADGHFINQAJGNFK-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.78
Rot. Bonds13

About 4-[5-[1-(methylamino)hexoxy]-1,3-dioxoisoindol-2-yl]butyl nitrate

4-[5-[1-(methylamino)hexoxy]-1,3-dioxoisoindol-2-yl]butyl nitrate (PubChem CID 70470775) has the molecular formula C19H27N3O6 and a molecular weight of 393.44 g/mol. Its IUPAC name is 4-[5-[1-(methylamino)hexoxy]-1,3-dioxoisoindol-2-yl]butyl nitrate.

Molecular Properties

Compound Name4-[5-[1-(methylamino)hexoxy]-1,3-dioxoisoindol-2-yl]butyl nitrate
PubChem CID70470775
Molecular FormulaC19H27N3O6
Molecular Weight393.44 g/mol
Exact Mass393.19
IUPAC Name4-[5-[1-(methylamino)hexoxy]-1,3-dioxoisoindol-2-yl]butyl nitrate
SMILESCCCCCC(NC)Oc1ccc2c(c1)C(=O)N(CCCCO[N+](=O)[O-])C2=O
InChIInChI=1S/C19H27N3O6/c1-3-4-5-8-17(20-2)28-14-9-10-15-16(13-14)19(24)21(18(15)23)11-6-7-12-27-22(25)26/h9-10,13,17,20H,3-8,11-12H2,1-2H3
InChIKeyADGHFINQAJGNFK-UHFFFAOYSA-N
XLogP2.78
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

3-[5-(2-acetamidoethoxy)-1,3-dioxoisoindol-2-yl]propyl nitrate
CID 70470124
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
4-[5-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]-1,3-dioxoisoindol-2-yl]butyl nitrate
CID 70471105
3-[5-(3-amino-2-hydroxy-4-methylpentoxy)-1,3-dioxoisoindol-2-yl]propyl nitrate
CID 70470250
ethyl 4-[3-[2-(3-nitrooxypropyl)-1,3-dioxoisoindol-5-yl]oxypropyl]piperazine-1-carboxylate
CID 70470820
5-nitro-2-nonylisoindole-1,3-dione
CID 3089282
2-[5-[2-[methyl(propanoyl)amino]ethoxy]-1,3-dioxoisoindol-2-yl]ethyl nitrate
CID 70471116
5-[4-(1,3-dioxo-2-undecylisoindol-5-yl)phenyl]-2-undecylisoindole-1,3-dione
CID 100956240
N-methyl-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 3318291
3-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]propyl acetate
CID 2264146
2-butyl-N-methyl-1,3-dioxoisoindole-5-carboxamide
CID 47099803

Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-(methylamino)hexoxy]-1,3-dioxoisoindol-2-yl]butyl nitrate?
The IUPAC name of 4-[5-[1-(methylamino)hexoxy]-1,3-dioxoisoindol-2-yl]butyl nitrate (CID 70470775) is 4-[5-[1-(methylamino)hexoxy]-1,3-dioxoisoindol-2-yl]butyl nitrate.
What is the SMILES notation for 4-[5-[1-(methylamino)hexoxy]-1,3-dioxoisoindol-2-yl]butyl nitrate?
The canonical SMILES for 4-[5-[1-(methylamino)hexoxy]-1,3-dioxoisoindol-2-yl]butyl nitrate is CCCCCC(NC)Oc1ccc2c(c1)C(=O)N(CCCCO[N+](=O)[O-])C2=O.
What is the InChIKey of 4-[5-[1-(methylamino)hexoxy]-1,3-dioxoisoindol-2-yl]butyl nitrate?
The InChIKey is ADGHFINQAJGNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O6/c1-3-4-5-8-17(20-2)28-14-9-10-15-16(13-14)19(24)21(18(15)23)11-6-7-12-27-22(25)26/h9-10,13,17,20H,3-8,11-12H2,1-2H3.
What are the key properties of 4-[5-[1-(methylamino)hexoxy]-1,3-dioxoisoindol-2-yl]butyl nitrate?
4-[5-[1-(methylamino)hexoxy]-1,3-dioxoisoindol-2-yl]butyl nitrate has a molecular weight of 393.44 g/mol, XLogP of 2.78, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-(methylamino)hexoxy]-1,3-dioxoisoindol-2-yl]butyl nitrate is sourced from PubChem (CID 70470775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).