1-(3,3-dimethylmorpholin-4-yl)prop-2-en-1-one

C9H15NO2 — CID 61430431

IUPAC1-(3,3-dimethylmorpholin-4-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCOCC1(C)C
InChIInChI=1S/C9H15NO2/c1-4-8(11)10-5-6-12-7-9(10,2)3/h4H,1,5-7H2,2-3H3
InChIKeyYUULESIORHKDMJ-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.81
Rot. Bonds1

About 1-(3,3-dimethylmorpholin-4-yl)prop-2-en-1-one

1-(3,3-dimethylmorpholin-4-yl)prop-2-en-1-one (PubChem CID 61430431) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 1-(3,3-dimethylmorpholin-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3,3-dimethylmorpholin-4-yl)prop-2-en-1-one
PubChem CID61430431
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name1-(3,3-dimethylmorpholin-4-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCOCC1(C)C
InChIInChI=1S/C9H15NO2/c1-4-8(11)10-5-6-12-7-9(10,2)3/h4H,1,5-7H2,2-3H3
InChIKeyYUULESIORHKDMJ-UHFFFAOYSA-N
XLogP0.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.81
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-(3,3-dimethylmorpholin-4-yl)prop-2-en-1-one?
The IUPAC name of 1-(3,3-dimethylmorpholin-4-yl)prop-2-en-1-one (CID 61430431) is 1-(3,3-dimethylmorpholin-4-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(3,3-dimethylmorpholin-4-yl)prop-2-en-1-one?
The canonical SMILES for 1-(3,3-dimethylmorpholin-4-yl)prop-2-en-1-one is C=CC(=O)N1CCOCC1(C)C.
What is the InChIKey of 1-(3,3-dimethylmorpholin-4-yl)prop-2-en-1-one?
The InChIKey is YUULESIORHKDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-4-8(11)10-5-6-12-7-9(10,2)3/h4H,1,5-7H2,2-3H3.
What are the key properties of 1-(3,3-dimethylmorpholin-4-yl)prop-2-en-1-one?
1-(3,3-dimethylmorpholin-4-yl)prop-2-en-1-one has a molecular weight of 169.22 g/mol, XLogP of 0.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylmorpholin-4-yl)prop-2-en-1-one is sourced from PubChem (CID 61430431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).