4-(methylamino)but-3-en-2-one

C5H9NO — CID 59040468

IUPAC4-(methylamino)but-3-en-2-one
SMILESCNC=CC(C)=O
InChIInChI=1S/C5H9NO/c1-5(7)3-4-6-2/h3-4,6H,1-2H3
InChIKeyFMNOCGZHRUSUJS-UHFFFAOYSA-N
MW99.13 g/mol
LogP0.31
Rot. Bonds2

About 4-(methylamino)but-3-en-2-one

4-(methylamino)but-3-en-2-one (PubChem CID 59040468) has the molecular formula C5H9NO and a molecular weight of 99.13 g/mol. Its IUPAC name is 4-(methylamino)but-3-en-2-one.

Molecular Properties

Compound Name4-(methylamino)but-3-en-2-one
PubChem CID59040468
Molecular FormulaC5H9NO
Molecular Weight99.13 g/mol
Exact Mass99.07
IUPAC Name4-(methylamino)but-3-en-2-one
SMILESCNC=CC(C)=O
InChIInChI=1S/C5H9NO/c1-5(7)3-4-6-2/h3-4,6H,1-2H3
InChIKeyFMNOCGZHRUSUJS-UHFFFAOYSA-N
XLogP0.31
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.13
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)but-3-en-2-one?
The IUPAC name of 4-(methylamino)but-3-en-2-one (CID 59040468) is 4-(methylamino)but-3-en-2-one.
What is the SMILES notation for 4-(methylamino)but-3-en-2-one?
The canonical SMILES for 4-(methylamino)but-3-en-2-one is CNC=CC(C)=O.
What is the InChIKey of 4-(methylamino)but-3-en-2-one?
The InChIKey is FMNOCGZHRUSUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO/c1-5(7)3-4-6-2/h3-4,6H,1-2H3.
What are the key properties of 4-(methylamino)but-3-en-2-one?
4-(methylamino)but-3-en-2-one has a molecular weight of 99.13 g/mol, XLogP of 0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)but-3-en-2-one is sourced from PubChem (CID 59040468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).