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

C6H11NO — CID 45085034

IUPAC3-(dimethylamino)but-3-en-2-one
SMILESC=C(C(C)=O)N(C)C
InChIInChI=1S/C6H11NO/c1-5(6(2)8)7(3)4/h1H2,2-4H3
InChIKeyQDMQMVIMHGFILO-UHFFFAOYSA-N
MW113.16 g/mol
LogP0.65
Rot. Bonds2

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

3-(dimethylamino)but-3-en-2-one (PubChem CID 45085034) has the molecular formula C6H11NO and a molecular weight of 113.16 g/mol. Its IUPAC name is 3-(dimethylamino)but-3-en-2-one.

Molecular Properties

Compound Name3-(dimethylamino)but-3-en-2-one
PubChem CID45085034
Molecular FormulaC6H11NO
Molecular Weight113.16 g/mol
Exact Mass113.08
IUPAC Name3-(dimethylamino)but-3-en-2-one
SMILESC=C(C(C)=O)N(C)C
InChIInChI=1S/C6H11NO/c1-5(6(2)8)7(3)4/h1H2,2-4H3
InChIKeyQDMQMVIMHGFILO-UHFFFAOYSA-N
XLogP0.65
TPSA20.31 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 ≤ 50.65
H-Bond Donors ≤ 50
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 3-(dimethylamino)but-3-en-2-one?
The IUPAC name of 3-(dimethylamino)but-3-en-2-one (CID 45085034) is 3-(dimethylamino)but-3-en-2-one.
What is the SMILES notation for 3-(dimethylamino)but-3-en-2-one?
The canonical SMILES for 3-(dimethylamino)but-3-en-2-one is C=C(C(C)=O)N(C)C.
What is the InChIKey of 3-(dimethylamino)but-3-en-2-one?
The InChIKey is QDMQMVIMHGFILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO/c1-5(6(2)8)7(3)4/h1H2,2-4H3.
What are the key properties of 3-(dimethylamino)but-3-en-2-one?
3-(dimethylamino)but-3-en-2-one has a molecular weight of 113.16 g/mol, XLogP of 0.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)but-3-en-2-one is sourced from PubChem (CID 45085034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).