3-(3-oxobutan-2-ylideneamino)butan-2-one

C8H13NO2 — CID 166637323

IUPAC3-(3-oxobutan-2-ylideneamino)butan-2-one
SMILESCC(=O)/C(C)=N/C(C)C(C)=O
InChIInChI=1S/C8H13NO2/c1-5(7(3)10)9-6(2)8(4)11/h5H,1-4H3/b9-6+
InChIKeyDIUKJDGXGNXUDS-RMKNXTFCSA-N
MW155.20 g/mol
LogP1.01
Rot. Bonds3

About 3-(3-oxobutan-2-ylideneamino)butan-2-one

3-(3-oxobutan-2-ylideneamino)butan-2-one (PubChem CID 166637323) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 3-(3-oxobutan-2-ylideneamino)butan-2-one.

Molecular Properties

Compound Name3-(3-oxobutan-2-ylideneamino)butan-2-one
PubChem CID166637323
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name3-(3-oxobutan-2-ylideneamino)butan-2-one
SMILESCC(=O)/C(C)=N/C(C)C(C)=O
InChIInChI=1S/C8H13NO2/c1-5(7(3)10)9-6(2)8(4)11/h5H,1-4H3/b9-6+
InChIKeyDIUKJDGXGNXUDS-RMKNXTFCSA-N
XLogP1.01
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

2-(Methylimino)-3-butanone
CID 18322637
2-[(3-Oxohexan-2-yl)imino]hexan-3-one
CID 166637348
2-Butanone, 3-(propylimino)-
CID 12987906
2-Butanone, 3-[(1-methylethyl)imino]-
CID 15329067
2-Butanone, 3-(butylimino)-, (E)-(9CI)
CID 15668804
3-Ethyliminobutan-2-one
CID 18322615
Acetylacetone n-propylimine
CID 18322628
4-[(1-Methylethyl)imino]-2-pentanone
CID 20512964
1-(Propan-2-ylideneamino)propan-2-one
CID 20578203
2-Propyliminopentan-3-one
CID 21726907
4-Butan-2-yliminopentan-2-one
CID 53910879
3-[3-(3-Oxobutan-2-ylideneamino)propylimino]butan-2-one
CID 57166488

Frequently Asked Questions

What is the IUPAC name of 3-(3-oxobutan-2-ylideneamino)butan-2-one?
The IUPAC name of 3-(3-oxobutan-2-ylideneamino)butan-2-one (CID 166637323) is 3-(3-oxobutan-2-ylideneamino)butan-2-one.
What is the SMILES notation for 3-(3-oxobutan-2-ylideneamino)butan-2-one?
The canonical SMILES for 3-(3-oxobutan-2-ylideneamino)butan-2-one is CC(=O)/C(C)=N/C(C)C(C)=O.
What is the InChIKey of 3-(3-oxobutan-2-ylideneamino)butan-2-one?
The InChIKey is DIUKJDGXGNXUDS-RMKNXTFCSA-N. The full InChI is InChI=1S/C8H13NO2/c1-5(7(3)10)9-6(2)8(4)11/h5H,1-4H3/b9-6+.
What are the key properties of 3-(3-oxobutan-2-ylideneamino)butan-2-one?
3-(3-oxobutan-2-ylideneamino)butan-2-one has a molecular weight of 155.20 g/mol, XLogP of 1.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxobutan-2-ylideneamino)butan-2-one is sourced from PubChem (CID 166637323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).