3-(5-ethoxy-6-nitro-1,3-dioxoisoindol-2-yl)propyl nitrate;N-ethylethanamine

C17H24N4O8 — CID 88690427

IUPAC3-(5-ethoxy-6-nitro-1,3-dioxoisoindol-2-yl)propyl nitrate;N-ethylethanamine
SMILESCCNCC.CCOc1cc2c(cc1[N+](=O)[O-])C(=O)N(CCCO[N+](=O)[O-])C2=O
InChIInChI=1S/C13H13N3O8.C4H11N/c1-2-23-11-7-9-8(6-10(11)15(19)20)12(17)14(13(9)18)4-3-5-24-16(21)22;1-3-5-4-2/h6-7H,2-5H2,1H3;5H,3-4H2,1-2H3
InChIKeyIOEKTETUJHWSQC-UHFFFAOYSA-N
MW412.40 g/mol
LogP1.80
Rot. Bonds10

About 3-(5-ethoxy-6-nitro-1,3-dioxoisoindol-2-yl)propyl nitrate;N-ethylethanamine

3-(5-ethoxy-6-nitro-1,3-dioxoisoindol-2-yl)propyl nitrate;N-ethylethanamine (PubChem CID 88690427) has the molecular formula C17H24N4O8 and a molecular weight of 412.40 g/mol. Its IUPAC name is 3-(5-ethoxy-6-nitro-1,3-dioxoisoindol-2-yl)propyl nitrate;N-ethylethanamine.

Molecular Properties

Compound Name3-(5-ethoxy-6-nitro-1,3-dioxoisoindol-2-yl)propyl nitrate;N-ethylethanamine
PubChem CID88690427
Molecular FormulaC17H24N4O8
Molecular Weight412.40 g/mol
Exact Mass412.16
IUPAC Name3-(5-ethoxy-6-nitro-1,3-dioxoisoindol-2-yl)propyl nitrate;N-ethylethanamine
SMILESCCNCC.CCOc1cc2c(cc1[N+](=O)[O-])C(=O)N(CCCO[N+](=O)[O-])C2=O
InChIInChI=1S/C13H13N3O8.C4H11N/c1-2-23-11-7-9-8(6-10(11)15(19)20)12(17)14(13(9)18)4-3-5-24-16(21)22;1-3-5-4-2/h6-7H,2-5H2,1H3;5H,3-4H2,1-2H3
InChIKeyIOEKTETUJHWSQC-UHFFFAOYSA-N
XLogP1.80
TPSA154.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-ethoxy-6-nitro-1,3-dioxoisoindol-2-yl)propyl nitrate;N-ethylethanamine?
The IUPAC name of 3-(5-ethoxy-6-nitro-1,3-dioxoisoindol-2-yl)propyl nitrate;N-ethylethanamine (CID 88690427) is 3-(5-ethoxy-6-nitro-1,3-dioxoisoindol-2-yl)propyl nitrate;N-ethylethanamine.
What is the SMILES notation for 3-(5-ethoxy-6-nitro-1,3-dioxoisoindol-2-yl)propyl nitrate;N-ethylethanamine?
The canonical SMILES for 3-(5-ethoxy-6-nitro-1,3-dioxoisoindol-2-yl)propyl nitrate;N-ethylethanamine is CCNCC.CCOc1cc2c(cc1[N+](=O)[O-])C(=O)N(CCCO[N+](=O)[O-])C2=O.
What is the InChIKey of 3-(5-ethoxy-6-nitro-1,3-dioxoisoindol-2-yl)propyl nitrate;N-ethylethanamine?
The InChIKey is IOEKTETUJHWSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O8.C4H11N/c1-2-23-11-7-9-8(6-10(11)15(19)20)12(17)14(13(9)18)4-3-5-24-16(21)22;1-3-5-4-2/h6-7H,2-5H2,1H3;5H,3-4H2,1-2H3.
What are the key properties of 3-(5-ethoxy-6-nitro-1,3-dioxoisoindol-2-yl)propyl nitrate;N-ethylethanamine?
3-(5-ethoxy-6-nitro-1,3-dioxoisoindol-2-yl)propyl nitrate;N-ethylethanamine has a molecular weight of 412.40 g/mol, XLogP of 1.80, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethoxy-6-nitro-1,3-dioxoisoindol-2-yl)propyl nitrate;N-ethylethanamine is sourced from PubChem (CID 88690427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).