3-ethyliminobutan-2-one

C6H11NO — CID 18322615

IUPAC3-ethyliminobutan-2-one
SMILESCC/N=C(\C)C(C)=O
InChIInChI=1S/C6H11NO/c1-4-7-5(2)6(3)8/h4H2,1-3H3/b7-5+
InChIKeyHPUNVVRNNKLNBW-FNORWQNLSA-N
MW113.16 g/mol
LogP1.06
Rot. Bonds2

About 3-ethyliminobutan-2-one

3-ethyliminobutan-2-one (PubChem CID 18322615) has the molecular formula C6H11NO and a molecular weight of 113.16 g/mol. Its IUPAC name is 3-ethyliminobutan-2-one.

Molecular Properties

Compound Name3-ethyliminobutan-2-one
PubChem CID18322615
Molecular FormulaC6H11NO
Molecular Weight113.16 g/mol
Exact Mass113.08
IUPAC Name3-ethyliminobutan-2-one
SMILESCC/N=C(\C)C(C)=O
InChIInChI=1S/C6H11NO/c1-4-7-5(2)6(3)8/h4H2,1-3H3/b7-5+
InChIKeyHPUNVVRNNKLNBW-FNORWQNLSA-N
XLogP1.06
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.16
LogP ≤ 51.06
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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Frequently Asked Questions

What is the IUPAC name of 3-ethyliminobutan-2-one?
The IUPAC name of 3-ethyliminobutan-2-one (CID 18322615) is 3-ethyliminobutan-2-one.
What is the SMILES notation for 3-ethyliminobutan-2-one?
The canonical SMILES for 3-ethyliminobutan-2-one is CC/N=C(\C)C(C)=O.
What is the InChIKey of 3-ethyliminobutan-2-one?
The InChIKey is HPUNVVRNNKLNBW-FNORWQNLSA-N. The full InChI is InChI=1S/C6H11NO/c1-4-7-5(2)6(3)8/h4H2,1-3H3/b7-5+.
What are the key properties of 3-ethyliminobutan-2-one?
3-ethyliminobutan-2-one has a molecular weight of 113.16 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyliminobutan-2-one is sourced from PubChem (CID 18322615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).