3-[2-methyl-3-(3-oxobutan-2-ylideneamino)propyl]iminobutan-2-one

C12H20N2O2 — CID 57234369

IUPAC3-[2-methyl-3-(3-oxobutan-2-ylideneamino)propyl]iminobutan-2-one
SMILESCC(=O)/C(C)=N/CC(C)C/N=C(\C)C(C)=O
InChIInChI=1S/C12H20N2O2/c1-8(6-13-9(2)11(4)15)7-14-10(3)12(5)16/h8H,6-7H2,1-5H3/b13-9+,14-10+
InChIKeyIDLOLKMHUMQENL-UTLPMFLDSA-N
MW224.30 g/mol
LogP1.72
Rot. Bonds6

About 3-[2-methyl-3-(3-oxobutan-2-ylideneamino)propyl]iminobutan-2-one

3-[2-methyl-3-(3-oxobutan-2-ylideneamino)propyl]iminobutan-2-one (PubChem CID 57234369) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 3-[2-methyl-3-(3-oxobutan-2-ylideneamino)propyl]iminobutan-2-one.

Molecular Properties

Compound Name3-[2-methyl-3-(3-oxobutan-2-ylideneamino)propyl]iminobutan-2-one
PubChem CID57234369
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name3-[2-methyl-3-(3-oxobutan-2-ylideneamino)propyl]iminobutan-2-one
SMILESCC(=O)/C(C)=N/CC(C)C/N=C(\C)C(C)=O
InChIInChI=1S/C12H20N2O2/c1-8(6-13-9(2)11(4)15)7-14-10(3)12(5)16/h8H,6-7H2,1-5H3/b13-9+,14-10+
InChIKeyIDLOLKMHUMQENL-UTLPMFLDSA-N
XLogP1.72
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-3-(3-oxobutan-2-ylideneamino)propyl]iminobutan-2-one?
The IUPAC name of 3-[2-methyl-3-(3-oxobutan-2-ylideneamino)propyl]iminobutan-2-one (CID 57234369) is 3-[2-methyl-3-(3-oxobutan-2-ylideneamino)propyl]iminobutan-2-one.
What is the SMILES notation for 3-[2-methyl-3-(3-oxobutan-2-ylideneamino)propyl]iminobutan-2-one?
The canonical SMILES for 3-[2-methyl-3-(3-oxobutan-2-ylideneamino)propyl]iminobutan-2-one is CC(=O)/C(C)=N/CC(C)C/N=C(\C)C(C)=O.
What is the InChIKey of 3-[2-methyl-3-(3-oxobutan-2-ylideneamino)propyl]iminobutan-2-one?
The InChIKey is IDLOLKMHUMQENL-UTLPMFLDSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-8(6-13-9(2)11(4)15)7-14-10(3)12(5)16/h8H,6-7H2,1-5H3/b13-9+,14-10+.
What are the key properties of 3-[2-methyl-3-(3-oxobutan-2-ylideneamino)propyl]iminobutan-2-one?
3-[2-methyl-3-(3-oxobutan-2-ylideneamino)propyl]iminobutan-2-one has a molecular weight of 224.30 g/mol, XLogP of 1.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-3-(3-oxobutan-2-ylideneamino)propyl]iminobutan-2-one is sourced from PubChem (CID 57234369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).