methanimine;octane-3,6-dione;pyrrole-2,5-dione

C13H20N2O4 — CID 157260836

IUPACmethanimine;octane-3,6-dione;pyrrole-2,5-dione
SMILESCCC(=O)CCC(=O)CC.O=C1C=CC(=O)N1.[H]N=C
InChIInChI=1S/C8H14O2.C4H3NO2.CH3N/c1-3-7(9)5-6-8(10)4-2;6-3-1-2-4(7)5-3;1-2/h3-6H2,1-2H3;1-2H,(H,5,6,7);2H,1H2
InChIKeyAXKYYXDQVLEFEI-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.19
Rot. Bonds5

About methanimine;octane-3,6-dione;pyrrole-2,5-dione

methanimine;octane-3,6-dione;pyrrole-2,5-dione (PubChem CID 157260836) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is methanimine;octane-3,6-dione;pyrrole-2,5-dione.

Molecular Properties

Compound Namemethanimine;octane-3,6-dione;pyrrole-2,5-dione
PubChem CID157260836
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Namemethanimine;octane-3,6-dione;pyrrole-2,5-dione
SMILESCCC(=O)CCC(=O)CC.O=C1C=CC(=O)N1.[H]N=C
InChIInChI=1S/C8H14O2.C4H3NO2.CH3N/c1-3-7(9)5-6-8(10)4-2;6-3-1-2-4(7)5-3;1-2/h3-6H2,1-2H3;1-2H,(H,5,6,7);2H,1H2
InChIKeyAXKYYXDQVLEFEI-UHFFFAOYSA-N
XLogP1.19
TPSA104.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanimine;octane-3,6-dione;pyrrole-2,5-dione?
The IUPAC name of methanimine;octane-3,6-dione;pyrrole-2,5-dione (CID 157260836) is methanimine;octane-3,6-dione;pyrrole-2,5-dione.
What is the SMILES notation for methanimine;octane-3,6-dione;pyrrole-2,5-dione?
The canonical SMILES for methanimine;octane-3,6-dione;pyrrole-2,5-dione is CCC(=O)CCC(=O)CC.O=C1C=CC(=O)N1.[H]N=C.
What is the InChIKey of methanimine;octane-3,6-dione;pyrrole-2,5-dione?
The InChIKey is AXKYYXDQVLEFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2.C4H3NO2.CH3N/c1-3-7(9)5-6-8(10)4-2;6-3-1-2-4(7)5-3;1-2/h3-6H2,1-2H3;1-2H,(H,5,6,7);2H,1H2.
What are the key properties of methanimine;octane-3,6-dione;pyrrole-2,5-dione?
methanimine;octane-3,6-dione;pyrrole-2,5-dione has a molecular weight of 268.31 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanimine;octane-3,6-dione;pyrrole-2,5-dione is sourced from PubChem (CID 157260836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).