3-propan-2-yliminobutan-2-one

C7H13NO — CID 15329067

IUPAC3-propan-2-yliminobutan-2-one
SMILESCC(=O)/C(C)=N/C(C)C
InChIInChI=1S/C7H13NO/c1-5(2)8-6(3)7(4)9/h5H,1-4H3/b8-6+
InChIKeyWDXNSDHPDAGITA-SOFGYWHQSA-N
MW127.19 g/mol
LogP1.44
Rot. Bonds2

About 3-propan-2-yliminobutan-2-one

3-propan-2-yliminobutan-2-one (PubChem CID 15329067) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 3-propan-2-yliminobutan-2-one.

Molecular Properties

Compound Name3-propan-2-yliminobutan-2-one
PubChem CID15329067
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name3-propan-2-yliminobutan-2-one
SMILESCC(=O)/C(C)=N/C(C)C
InChIInChI=1S/C7H13NO/c1-5(2)8-6(3)7(4)9/h5H,1-4H3/b8-6+
InChIKeyWDXNSDHPDAGITA-SOFGYWHQSA-N
XLogP1.44
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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
Acetylaceton-mono-methylimid
CID 14454679
4-Methyliminopentane-2,3-dione
CID 129655631
2-acetyl-3-methyl-2H-azirine
CID 85843728
3-[(3-Oxobutan-2-yl)imino]butan-2-one
CID 166637323
2-Methyliminopentan-3-one
CID 12892934
2-Butanone, 3-(propylimino)-
CID 12987906
2-Butanone, 3-(butylimino)-, (E)-(9CI)
CID 15668804
4-Ethyliminopentan-2-one
CID 18322611
3-Ethyliminobutan-2-one
CID 18322615
Acetylacetone n-propylimine
CID 18322628
3-Methyliminopentan-2-one
CID 20230030

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yliminobutan-2-one?
The IUPAC name of 3-propan-2-yliminobutan-2-one (CID 15329067) is 3-propan-2-yliminobutan-2-one.
What is the SMILES notation for 3-propan-2-yliminobutan-2-one?
The canonical SMILES for 3-propan-2-yliminobutan-2-one is CC(=O)/C(C)=N/C(C)C.
What is the InChIKey of 3-propan-2-yliminobutan-2-one?
The InChIKey is WDXNSDHPDAGITA-SOFGYWHQSA-N. The full InChI is InChI=1S/C7H13NO/c1-5(2)8-6(3)7(4)9/h5H,1-4H3/b8-6+.
What are the key properties of 3-propan-2-yliminobutan-2-one?
3-propan-2-yliminobutan-2-one has a molecular weight of 127.19 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yliminobutan-2-one is sourced from PubChem (CID 15329067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).