4-propan-2-yliminobutan-2-one

C7H13NO — CID 54205274

IUPAC4-propan-2-yliminobutan-2-one
SMILESCC(=O)C/C=N/C(C)C
InChIInChI=1S/C7H13NO/c1-6(2)8-5-4-7(3)9/h5-6H,4H2,1-3H3/b8-5+
InChIKeyPSBKKBHLYSWNJF-VMPITWQZSA-N
MW127.19 g/mol
LogP1.44
Rot. Bonds3

About 4-propan-2-yliminobutan-2-one

4-propan-2-yliminobutan-2-one (PubChem CID 54205274) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 4-propan-2-yliminobutan-2-one.

Molecular Properties

Compound Name4-propan-2-yliminobutan-2-one
PubChem CID54205274
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name4-propan-2-yliminobutan-2-one
SMILESCC(=O)C/C=N/C(C)C
InChIInChI=1S/C7H13NO/c1-6(2)8-5-4-7(3)9/h5-6H,4H2,1-3H3/b8-5+
InChIKeyPSBKKBHLYSWNJF-VMPITWQZSA-N
XLogP1.44
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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_1', 'substructure': 'N/A'}

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Related Compounds

Acethylethylenimine
CID 85965243
4-Ethyliminobutan-2-one
CID 409579
2-Propanone, 1-[(1,1-dimethylethyl)imino]-
CID 12453688
2-Butanone, 3-(propylimino)-
CID 12987906
1-Propan-2-yliminopropan-2-one
CID 13498915
2-Butanone, 3-[(1-methylethyl)imino]-
CID 15329067
3-Ethyliminobutan-2-one
CID 18322615
4-Methyliminobutan-2-one
CID 19437467
4-(Ethylideneamino)butan-2-one
CID 20587526
1-Cyclobutyliminobutan-2-one
CID 57667452
CID 57895361
CID 57895361
3-(Propylideneamino)butan-2-one
CID 58898228

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yliminobutan-2-one?
The IUPAC name of 4-propan-2-yliminobutan-2-one (CID 54205274) is 4-propan-2-yliminobutan-2-one.
What is the SMILES notation for 4-propan-2-yliminobutan-2-one?
The canonical SMILES for 4-propan-2-yliminobutan-2-one is CC(=O)C/C=N/C(C)C.
What is the InChIKey of 4-propan-2-yliminobutan-2-one?
The InChIKey is PSBKKBHLYSWNJF-VMPITWQZSA-N. The full InChI is InChI=1S/C7H13NO/c1-6(2)8-5-4-7(3)9/h5-6H,4H2,1-3H3/b8-5+.
What are the key properties of 4-propan-2-yliminobutan-2-one?
4-propan-2-yliminobutan-2-one has a molecular weight of 127.19 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yliminobutan-2-one is sourced from PubChem (CID 54205274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).