3-[3-(3-oxobutan-2-ylideneamino)propylimino]butan-2-one

C11H18N2O2 — CID 57166488

IUPAC3-[3-(3-oxobutan-2-ylideneamino)propylimino]butan-2-one
SMILESCC(=O)/C(C)=N/CCC/N=C(\C)C(C)=O
InChIInChI=1S/C11H18N2O2/c1-8(10(3)14)12-6-5-7-13-9(2)11(4)15/h5-7H2,1-4H3/b12-8+,13-9+
InChIKeyOERZOLIJQSWTBL-QHKWOANTSA-N
MW210.28 g/mol
LogP1.48
Rot. Bonds6

About 3-[3-(3-oxobutan-2-ylideneamino)propylimino]butan-2-one

3-[3-(3-oxobutan-2-ylideneamino)propylimino]butan-2-one (PubChem CID 57166488) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 3-[3-(3-oxobutan-2-ylideneamino)propylimino]butan-2-one.

Molecular Properties

Compound Name3-[3-(3-oxobutan-2-ylideneamino)propylimino]butan-2-one
PubChem CID57166488
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name3-[3-(3-oxobutan-2-ylideneamino)propylimino]butan-2-one
SMILESCC(=O)/C(C)=N/CCC/N=C(\C)C(C)=O
InChIInChI=1S/C11H18N2O2/c1-8(10(3)14)12-6-5-7-13-9(2)11(4)15/h5-7H2,1-4H3/b12-8+,13-9+
InChIKeyOERZOLIJQSWTBL-QHKWOANTSA-N
XLogP1.48
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-oxobutan-2-ylideneamino)propylimino]butan-2-one?
The IUPAC name of 3-[3-(3-oxobutan-2-ylideneamino)propylimino]butan-2-one (CID 57166488) is 3-[3-(3-oxobutan-2-ylideneamino)propylimino]butan-2-one.
What is the SMILES notation for 3-[3-(3-oxobutan-2-ylideneamino)propylimino]butan-2-one?
The canonical SMILES for 3-[3-(3-oxobutan-2-ylideneamino)propylimino]butan-2-one is CC(=O)/C(C)=N/CCC/N=C(\C)C(C)=O.
What is the InChIKey of 3-[3-(3-oxobutan-2-ylideneamino)propylimino]butan-2-one?
The InChIKey is OERZOLIJQSWTBL-QHKWOANTSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-8(10(3)14)12-6-5-7-13-9(2)11(4)15/h5-7H2,1-4H3/b12-8+,13-9+.
What are the key properties of 3-[3-(3-oxobutan-2-ylideneamino)propylimino]butan-2-one?
3-[3-(3-oxobutan-2-ylideneamino)propylimino]butan-2-one has a molecular weight of 210.28 g/mol, XLogP of 1.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-oxobutan-2-ylideneamino)propylimino]butan-2-one is sourced from PubChem (CID 57166488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).