2-acetyl-4-(dimethylamino)cyclohex-2-en-1-one

C10H15NO2 — CID 59132817

IUPAC2-acetyl-4-(dimethylamino)cyclohex-2-en-1-one
SMILESCC(=O)C1=CC(N(C)C)CCC1=O
InChIInChI=1S/C10H15NO2/c1-7(12)9-6-8(11(2)3)4-5-10(9)13/h6,8H,4-5H2,1-3H3
InChIKeyJZIRXKMQTKYKOS-UHFFFAOYSA-N
MW181.23 g/mol
LogP0.79
Rot. Bonds2

About 2-acetyl-4-(dimethylamino)cyclohex-2-en-1-one

2-acetyl-4-(dimethylamino)cyclohex-2-en-1-one (PubChem CID 59132817) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 2-acetyl-4-(dimethylamino)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-acetyl-4-(dimethylamino)cyclohex-2-en-1-one
PubChem CID59132817
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name2-acetyl-4-(dimethylamino)cyclohex-2-en-1-one
SMILESCC(=O)C1=CC(N(C)C)CCC1=O
InChIInChI=1S/C10H15NO2/c1-7(12)9-6-8(11(2)3)4-5-10(9)13/h6,8H,4-5H2,1-3H3
InChIKeyJZIRXKMQTKYKOS-UHFFFAOYSA-N
XLogP0.79
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-(dimethylamino)cyclohex-2-en-1-one?
The IUPAC name of 2-acetyl-4-(dimethylamino)cyclohex-2-en-1-one (CID 59132817) is 2-acetyl-4-(dimethylamino)cyclohex-2-en-1-one.
What is the SMILES notation for 2-acetyl-4-(dimethylamino)cyclohex-2-en-1-one?
The canonical SMILES for 2-acetyl-4-(dimethylamino)cyclohex-2-en-1-one is CC(=O)C1=CC(N(C)C)CCC1=O.
What is the InChIKey of 2-acetyl-4-(dimethylamino)cyclohex-2-en-1-one?
The InChIKey is JZIRXKMQTKYKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-7(12)9-6-8(11(2)3)4-5-10(9)13/h6,8H,4-5H2,1-3H3.
What are the key properties of 2-acetyl-4-(dimethylamino)cyclohex-2-en-1-one?
2-acetyl-4-(dimethylamino)cyclohex-2-en-1-one has a molecular weight of 181.23 g/mol, XLogP of 0.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4-(dimethylamino)cyclohex-2-en-1-one is sourced from PubChem (CID 59132817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).