1-(cyclobutadienyl)-3-(dimethylamino)but-2-en-1-one

C10H13NO — CID 123164233

IUPAC1-(cyclobutadienyl)-3-(dimethylamino)but-2-en-1-one
SMILESCC(=CC(=O)C1=CC=C1)N(C)C
InChIInChI=1S/C10H13NO/c1-8(11(2)3)7-10(12)9-5-4-6-9/h4-7H,1-3H3
InChIKeyXMQNRZNPUNHTET-UHFFFAOYSA-N
MW163.22 g/mol
LogP1.52
Rot. Bonds3

About 1-(cyclobutadienyl)-3-(dimethylamino)but-2-en-1-one

1-(cyclobutadienyl)-3-(dimethylamino)but-2-en-1-one (PubChem CID 123164233) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 1-(cyclobutadienyl)-3-(dimethylamino)but-2-en-1-one.

Molecular Properties

Compound Name1-(cyclobutadienyl)-3-(dimethylamino)but-2-en-1-one
PubChem CID123164233
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name1-(cyclobutadienyl)-3-(dimethylamino)but-2-en-1-one
SMILESCC(=CC(=O)C1=CC=C1)N(C)C
InChIInChI=1S/C10H13NO/c1-8(11(2)3)7-10(12)9-5-4-6-9/h4-7H,1-3H3
InChIKeyXMQNRZNPUNHTET-UHFFFAOYSA-N
XLogP1.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.52
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 1-(cyclobutadienyl)-3-(dimethylamino)but-2-en-1-one?
The IUPAC name of 1-(cyclobutadienyl)-3-(dimethylamino)but-2-en-1-one (CID 123164233) is 1-(cyclobutadienyl)-3-(dimethylamino)but-2-en-1-one.
What is the SMILES notation for 1-(cyclobutadienyl)-3-(dimethylamino)but-2-en-1-one?
The canonical SMILES for 1-(cyclobutadienyl)-3-(dimethylamino)but-2-en-1-one is CC(=CC(=O)C1=CC=C1)N(C)C.
What is the InChIKey of 1-(cyclobutadienyl)-3-(dimethylamino)but-2-en-1-one?
The InChIKey is XMQNRZNPUNHTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO/c1-8(11(2)3)7-10(12)9-5-4-6-9/h4-7H,1-3H3.
What are the key properties of 1-(cyclobutadienyl)-3-(dimethylamino)but-2-en-1-one?
1-(cyclobutadienyl)-3-(dimethylamino)but-2-en-1-one has a molecular weight of 163.22 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutadienyl)-3-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 123164233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).