1-(methylamino)pent-4-en-2-one

C6H11NO — CID 116553684

IUPAC1-(methylamino)pent-4-en-2-one
SMILESC=CCC(=O)CNC
InChIInChI=1S/C6H11NO/c1-3-4-6(8)5-7-2/h3,7H,1,4-5H2,2H3
InChIKeyOCUIXPBNCABSDC-UHFFFAOYSA-N
MW113.16 g/mol
LogP0.35
Rot. Bonds4

About 1-(methylamino)pent-4-en-2-one

1-(methylamino)pent-4-en-2-one (PubChem CID 116553684) has the molecular formula C6H11NO and a molecular weight of 113.16 g/mol. Its IUPAC name is 1-(methylamino)pent-4-en-2-one.

Molecular Properties

Compound Name1-(methylamino)pent-4-en-2-one
PubChem CID116553684
Molecular FormulaC6H11NO
Molecular Weight113.16 g/mol
Exact Mass113.08
IUPAC Name1-(methylamino)pent-4-en-2-one
SMILESC=CCC(=O)CNC
InChIInChI=1S/C6H11NO/c1-3-4-6(8)5-7-2/h3,7H,1,4-5H2,2H3
InChIKeyOCUIXPBNCABSDC-UHFFFAOYSA-N
XLogP0.35
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.16
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)pent-4-en-2-one?
The IUPAC name of 1-(methylamino)pent-4-en-2-one (CID 116553684) is 1-(methylamino)pent-4-en-2-one.
What is the SMILES notation for 1-(methylamino)pent-4-en-2-one?
The canonical SMILES for 1-(methylamino)pent-4-en-2-one is C=CCC(=O)CNC.
What is the InChIKey of 1-(methylamino)pent-4-en-2-one?
The InChIKey is OCUIXPBNCABSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO/c1-3-4-6(8)5-7-2/h3,7H,1,4-5H2,2H3.
What are the key properties of 1-(methylamino)pent-4-en-2-one?
1-(methylamino)pent-4-en-2-one has a molecular weight of 113.16 g/mol, XLogP of 0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)pent-4-en-2-one is sourced from PubChem (CID 116553684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).