3-(ethylideneamino)butan-2-one

C6H11NO — CID 59966227

IUPAC3-(ethylideneamino)butan-2-one
SMILESC/C=N/C(C)C(C)=O
InChIInChI=1S/C6H11NO/c1-4-7-5(2)6(3)8/h4-5H,1-3H3/b7-4+
InChIKeyREARWZFMEJCXQO-QPJJXVBHSA-N
MW113.16 g/mol
LogP1.05
Rot. Bonds2

About 3-(ethylideneamino)butan-2-one

3-(ethylideneamino)butan-2-one (PubChem CID 59966227) has the molecular formula C6H11NO and a molecular weight of 113.16 g/mol. Its IUPAC name is 3-(ethylideneamino)butan-2-one.

Molecular Properties

Compound Name3-(ethylideneamino)butan-2-one
PubChem CID59966227
Molecular FormulaC6H11NO
Molecular Weight113.16 g/mol
Exact Mass113.08
IUPAC Name3-(ethylideneamino)butan-2-one
SMILESC/C=N/C(C)C(C)=O
InChIInChI=1S/C6H11NO/c1-4-7-5(2)6(3)8/h4-5H,1-3H3/b7-4+
InChIKeyREARWZFMEJCXQO-QPJJXVBHSA-N
XLogP1.05
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 ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(ethylideneamino)butan-2-one?
The IUPAC name of 3-(ethylideneamino)butan-2-one (CID 59966227) is 3-(ethylideneamino)butan-2-one.
What is the SMILES notation for 3-(ethylideneamino)butan-2-one?
The canonical SMILES for 3-(ethylideneamino)butan-2-one is C/C=N/C(C)C(C)=O.
What is the InChIKey of 3-(ethylideneamino)butan-2-one?
The InChIKey is REARWZFMEJCXQO-QPJJXVBHSA-N. The full InChI is InChI=1S/C6H11NO/c1-4-7-5(2)6(3)8/h4-5H,1-3H3/b7-4+.
What are the key properties of 3-(ethylideneamino)butan-2-one?
3-(ethylideneamino)butan-2-one has a molecular weight of 113.16 g/mol, XLogP of 1.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylideneamino)butan-2-one is sourced from PubChem (CID 59966227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).