4-(ethylideneamino)butan-2-one

C6H11NO — CID 20587526

IUPAC4-(ethylideneamino)butan-2-one
SMILESC/C=N/CCC(C)=O
InChIInChI=1S/C6H11NO/c1-3-7-5-4-6(2)8/h3H,4-5H2,1-2H3/b7-3+
InChIKeyBBVPQZSDLSVXAL-XVNBXDOJSA-N
MW113.16 g/mol
LogP1.06
Rot. Bonds3

About 4-(ethylideneamino)butan-2-one

4-(ethylideneamino)butan-2-one (PubChem CID 20587526) has the molecular formula C6H11NO and a molecular weight of 113.16 g/mol. Its IUPAC name is 4-(ethylideneamino)butan-2-one.

Molecular Properties

Compound Name4-(ethylideneamino)butan-2-one
PubChem CID20587526
Molecular FormulaC6H11NO
Molecular Weight113.16 g/mol
Exact Mass113.08
IUPAC Name4-(ethylideneamino)butan-2-one
SMILESC/C=N/CCC(C)=O
InChIInChI=1S/C6H11NO/c1-3-7-5-4-6(2)8/h3H,4-5H2,1-2H3/b7-3+
InChIKeyBBVPQZSDLSVXAL-XVNBXDOJSA-N
XLogP1.06
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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_1', 'substructure': 'N/A'}

Analyze 4-(ethylideneamino)butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(ethylideneamino)butan-2-one?
The IUPAC name of 4-(ethylideneamino)butan-2-one (CID 20587526) is 4-(ethylideneamino)butan-2-one.
What is the SMILES notation for 4-(ethylideneamino)butan-2-one?
The canonical SMILES for 4-(ethylideneamino)butan-2-one is C/C=N/CCC(C)=O.
What is the InChIKey of 4-(ethylideneamino)butan-2-one?
The InChIKey is BBVPQZSDLSVXAL-XVNBXDOJSA-N. The full InChI is InChI=1S/C6H11NO/c1-3-7-5-4-6(2)8/h3H,4-5H2,1-2H3/b7-3+.
What are the key properties of 4-(ethylideneamino)butan-2-one?
4-(ethylideneamino)butan-2-one has a molecular weight of 113.16 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylideneamino)butan-2-one is sourced from PubChem (CID 20587526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).