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

C7H14N2O — CID 535693

IUPAC4-(dimethylamino)-3-(methylamino)but-3-en-2-one
SMILESCNC(=CN(C)C)C(C)=O
InChIInChI=1S/C7H14N2O/c1-6(10)7(8-2)5-9(3)4/h5,8H,1-4H3
InChIKeyIVZNAHYFRGDBDD-UHFFFAOYSA-N
MW142.20 g/mol
LogP0.20
Rot. Bonds3

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

4-(dimethylamino)-3-(methylamino)but-3-en-2-one (PubChem CID 535693) has the molecular formula C7H14N2O and a molecular weight of 142.20 g/mol. Its IUPAC name is 4-(dimethylamino)-3-(methylamino)but-3-en-2-one.

Molecular Properties

Compound Name4-(dimethylamino)-3-(methylamino)but-3-en-2-one
PubChem CID535693
Molecular FormulaC7H14N2O
Molecular Weight142.20 g/mol
Exact Mass142.11
IUPAC Name4-(dimethylamino)-3-(methylamino)but-3-en-2-one
SMILESCNC(=CN(C)C)C(C)=O
InChIInChI=1S/C7H14N2O/c1-6(10)7(8-2)5-9(3)4/h5,8H,1-4H3
InChIKeyIVZNAHYFRGDBDD-UHFFFAOYSA-N
XLogP0.20
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(dimethylamino)-3-(methylamino)but-3-en-2-one?
The IUPAC name of 4-(dimethylamino)-3-(methylamino)but-3-en-2-one (CID 535693) is 4-(dimethylamino)-3-(methylamino)but-3-en-2-one.
What is the SMILES notation for 4-(dimethylamino)-3-(methylamino)but-3-en-2-one?
The canonical SMILES for 4-(dimethylamino)-3-(methylamino)but-3-en-2-one is CNC(=CN(C)C)C(C)=O.
What is the InChIKey of 4-(dimethylamino)-3-(methylamino)but-3-en-2-one?
The InChIKey is IVZNAHYFRGDBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O/c1-6(10)7(8-2)5-9(3)4/h5,8H,1-4H3.
What are the key properties of 4-(dimethylamino)-3-(methylamino)but-3-en-2-one?
4-(dimethylamino)-3-(methylamino)but-3-en-2-one has a molecular weight of 142.20 g/mol, XLogP of 0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-3-(methylamino)but-3-en-2-one is sourced from PubChem (CID 535693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).