3-[5-(3-amino-2-hydroxy-4-methylpentoxy)-1,3-dioxoisoindol-2-yl]propyl nitrate

C17H23N3O7 — CID 70470250

IUPAC3-[5-(3-amino-2-hydroxy-4-methylpentoxy)-1,3-dioxoisoindol-2-yl]propyl nitrate
SMILESCC(C)C(N)C(O)COc1ccc2c(c1)C(=O)N(CCCO[N+](=O)[O-])C2=O
InChIInChI=1S/C17H23N3O7/c1-10(2)15(18)14(21)9-26-11-4-5-12-13(8-11)17(23)19(16(12)22)6-3-7-27-20(24)25/h4-5,8,10,14-15,21H,3,6-7,9,18H2,1-2H3
InChIKeyDKOUWLMGRMAJMY-UHFFFAOYSA-N
MW381.39 g/mol
LogP0.60
Rot. Bonds10

About 3-[5-(3-amino-2-hydroxy-4-methylpentoxy)-1,3-dioxoisoindol-2-yl]propyl nitrate

3-[5-(3-amino-2-hydroxy-4-methylpentoxy)-1,3-dioxoisoindol-2-yl]propyl nitrate (PubChem CID 70470250) has the molecular formula C17H23N3O7 and a molecular weight of 381.39 g/mol. Its IUPAC name is 3-[5-(3-amino-2-hydroxy-4-methylpentoxy)-1,3-dioxoisoindol-2-yl]propyl nitrate.

Molecular Properties

Compound Name3-[5-(3-amino-2-hydroxy-4-methylpentoxy)-1,3-dioxoisoindol-2-yl]propyl nitrate
PubChem CID70470250
Molecular FormulaC17H23N3O7
Molecular Weight381.39 g/mol
Exact Mass381.15
IUPAC Name3-[5-(3-amino-2-hydroxy-4-methylpentoxy)-1,3-dioxoisoindol-2-yl]propyl nitrate
SMILESCC(C)C(N)C(O)COc1ccc2c(c1)C(=O)N(CCCO[N+](=O)[O-])C2=O
InChIInChI=1S/C17H23N3O7/c1-10(2)15(18)14(21)9-26-11-4-5-12-13(8-11)17(23)19(16(12)22)6-3-7-27-20(24)25/h4-5,8,10,14-15,21H,3,6-7,9,18H2,1-2H3
InChIKeyDKOUWLMGRMAJMY-UHFFFAOYSA-N
XLogP0.60
TPSA145.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-amino-2-hydroxy-4-methylpentoxy)-1,3-dioxoisoindol-2-yl]propyl nitrate?
The IUPAC name of 3-[5-(3-amino-2-hydroxy-4-methylpentoxy)-1,3-dioxoisoindol-2-yl]propyl nitrate (CID 70470250) is 3-[5-(3-amino-2-hydroxy-4-methylpentoxy)-1,3-dioxoisoindol-2-yl]propyl nitrate.
What is the SMILES notation for 3-[5-(3-amino-2-hydroxy-4-methylpentoxy)-1,3-dioxoisoindol-2-yl]propyl nitrate?
The canonical SMILES for 3-[5-(3-amino-2-hydroxy-4-methylpentoxy)-1,3-dioxoisoindol-2-yl]propyl nitrate is CC(C)C(N)C(O)COc1ccc2c(c1)C(=O)N(CCCO[N+](=O)[O-])C2=O.
What is the InChIKey of 3-[5-(3-amino-2-hydroxy-4-methylpentoxy)-1,3-dioxoisoindol-2-yl]propyl nitrate?
The InChIKey is DKOUWLMGRMAJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O7/c1-10(2)15(18)14(21)9-26-11-4-5-12-13(8-11)17(23)19(16(12)22)6-3-7-27-20(24)25/h4-5,8,10,14-15,21H,3,6-7,9,18H2,1-2H3.
What are the key properties of 3-[5-(3-amino-2-hydroxy-4-methylpentoxy)-1,3-dioxoisoindol-2-yl]propyl nitrate?
3-[5-(3-amino-2-hydroxy-4-methylpentoxy)-1,3-dioxoisoindol-2-yl]propyl nitrate has a molecular weight of 381.39 g/mol, XLogP of 0.60, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-amino-2-hydroxy-4-methylpentoxy)-1,3-dioxoisoindol-2-yl]propyl nitrate is sourced from PubChem (CID 70470250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).