(4E)-3-(dimethylamino)-2-ethenyl-4-ethylidenecyclobut-2-en-1-one

C10H13NO — CID 20717025

IUPAC(4E)-3-(dimethylamino)-2-ethenyl-4-ethylidenecyclobut-2-en-1-one
SMILESC=CC1=C(N(C)C)/C(=C\C)C1=O
InChIInChI=1S/C10H13NO/c1-5-7-9(11(3)4)8(6-2)10(7)12/h5-6H,1H2,2-4H3/b8-6+
InChIKeyJNUUOJNDJPAVGV-SOFGYWHQSA-N
MW163.22 g/mol
LogP1.52
Rot. Bonds2

About (4E)-3-(dimethylamino)-2-ethenyl-4-ethylidenecyclobut-2-en-1-one

(4E)-3-(dimethylamino)-2-ethenyl-4-ethylidenecyclobut-2-en-1-one (PubChem CID 20717025) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is (4E)-3-(dimethylamino)-2-ethenyl-4-ethylidenecyclobut-2-en-1-one.

Molecular Properties

Compound Name(4E)-3-(dimethylamino)-2-ethenyl-4-ethylidenecyclobut-2-en-1-one
PubChem CID20717025
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name(4E)-3-(dimethylamino)-2-ethenyl-4-ethylidenecyclobut-2-en-1-one
SMILESC=CC1=C(N(C)C)/C(=C\C)C1=O
InChIInChI=1S/C10H13NO/c1-5-7-9(11(3)4)8(6-2)10(7)12/h5-6H,1H2,2-4H3/b8-6+
InChIKeyJNUUOJNDJPAVGV-SOFGYWHQSA-N
XLogP1.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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 (4E)-3-(dimethylamino)-2-ethenyl-4-ethylidenecyclobut-2-en-1-one?
The IUPAC name of (4E)-3-(dimethylamino)-2-ethenyl-4-ethylidenecyclobut-2-en-1-one (CID 20717025) is (4E)-3-(dimethylamino)-2-ethenyl-4-ethylidenecyclobut-2-en-1-one.
What is the SMILES notation for (4E)-3-(dimethylamino)-2-ethenyl-4-ethylidenecyclobut-2-en-1-one?
The canonical SMILES for (4E)-3-(dimethylamino)-2-ethenyl-4-ethylidenecyclobut-2-en-1-one is C=CC1=C(N(C)C)/C(=C\C)C1=O.
What is the InChIKey of (4E)-3-(dimethylamino)-2-ethenyl-4-ethylidenecyclobut-2-en-1-one?
The InChIKey is JNUUOJNDJPAVGV-SOFGYWHQSA-N. The full InChI is InChI=1S/C10H13NO/c1-5-7-9(11(3)4)8(6-2)10(7)12/h5-6H,1H2,2-4H3/b8-6+.
What are the key properties of (4E)-3-(dimethylamino)-2-ethenyl-4-ethylidenecyclobut-2-en-1-one?
(4E)-3-(dimethylamino)-2-ethenyl-4-ethylidenecyclobut-2-en-1-one has a molecular weight of 163.22 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-(dimethylamino)-2-ethenyl-4-ethylidenecyclobut-2-en-1-one is sourced from PubChem (CID 20717025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).