3-(2,2-dimethoxyethylamino)cyclopent-2-en-1-one

C9H15NO3 — CID 107390055

IUPAC3-(2,2-dimethoxyethylamino)cyclopent-2-en-1-one
SMILESCOC(CNC1=CC(=O)CC1)OC
InChIInChI=1S/C9H15NO3/c1-12-9(13-2)6-10-7-3-4-8(11)5-7/h5,9-10H,3-4,6H2,1-2H3
InChIKeyJKQZHRFQWCYXPB-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.44
Rot. Bonds5

About 3-(2,2-dimethoxyethylamino)cyclopent-2-en-1-one

3-(2,2-dimethoxyethylamino)cyclopent-2-en-1-one (PubChem CID 107390055) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 3-(2,2-dimethoxyethylamino)cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-(2,2-dimethoxyethylamino)cyclopent-2-en-1-one
PubChem CID107390055
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name3-(2,2-dimethoxyethylamino)cyclopent-2-en-1-one
SMILESCOC(CNC1=CC(=O)CC1)OC
InChIInChI=1S/C9H15NO3/c1-12-9(13-2)6-10-7-3-4-8(11)5-7/h5,9-10H,3-4,6H2,1-2H3
InChIKeyJKQZHRFQWCYXPB-UHFFFAOYSA-N
XLogP0.44
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethoxyethylamino)cyclopent-2-en-1-one?
The IUPAC name of 3-(2,2-dimethoxyethylamino)cyclopent-2-en-1-one (CID 107390055) is 3-(2,2-dimethoxyethylamino)cyclopent-2-en-1-one.
What is the SMILES notation for 3-(2,2-dimethoxyethylamino)cyclopent-2-en-1-one?
The canonical SMILES for 3-(2,2-dimethoxyethylamino)cyclopent-2-en-1-one is COC(CNC1=CC(=O)CC1)OC.
What is the InChIKey of 3-(2,2-dimethoxyethylamino)cyclopent-2-en-1-one?
The InChIKey is JKQZHRFQWCYXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-12-9(13-2)6-10-7-3-4-8(11)5-7/h5,9-10H,3-4,6H2,1-2H3.
What are the key properties of 3-(2,2-dimethoxyethylamino)cyclopent-2-en-1-one?
3-(2,2-dimethoxyethylamino)cyclopent-2-en-1-one has a molecular weight of 185.22 g/mol, XLogP of 0.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethoxyethylamino)cyclopent-2-en-1-one is sourced from PubChem (CID 107390055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).