1-(2,2-dimethylaziridin-1-yl)-3-phenylprop-2-en-1-one

C13H15NO — CID 85352934

IUPAC1-(2,2-dimethylaziridin-1-yl)-3-phenylprop-2-en-1-one
SMILESCC1(C)CN1C(=O)C=Cc1ccccc1
InChIInChI=1S/C13H15NO/c1-13(2)10-14(13)12(15)9-8-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3
InChIKeyHOLDHZGZZGZFDY-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.32
Rot. Bonds2

About 1-(2,2-dimethylaziridin-1-yl)-3-phenylprop-2-en-1-one

1-(2,2-dimethylaziridin-1-yl)-3-phenylprop-2-en-1-one (PubChem CID 85352934) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 1-(2,2-dimethylaziridin-1-yl)-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name1-(2,2-dimethylaziridin-1-yl)-3-phenylprop-2-en-1-one
PubChem CID85352934
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name1-(2,2-dimethylaziridin-1-yl)-3-phenylprop-2-en-1-one
SMILESCC1(C)CN1C(=O)C=Cc1ccccc1
InChIInChI=1S/C13H15NO/c1-13(2)10-14(13)12(15)9-8-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3
InChIKeyHOLDHZGZZGZFDY-UHFFFAOYSA-N
XLogP2.32
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)-3-phenylprop-2-en-1-one
CID 97416089
1-[4-(2,5-dihydroxypyrrol-1-yl)-2,2,6,6-tetramethylpiperidin-1-yl]-3-phenylprop-2-en-1-one
CID 91487080
(E)-3-phenyl-1-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]prop-2-en-1-one
CID 2384854
6,7-dimethyl-4-(3-phenylprop-2-enoyl)-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile
CID 4632079
1-[(5R,9R)-9-hydroxy-1-azaspiro[4.4]nonan-1-yl]-3-phenylprop-2-en-1-one
CID 171148311
(E)-1-(3-methyl-2H-imidazol-1-yl)-3-phenylprop-2-en-1-one
CID 173453987
(E)-1-(2,6-dimethylpiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 5371862
3-phenyl-1-(2,2,3-trimethoxypiperazin-1-yl)prop-2-en-1-one
CID 141179135
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
CID 157206787
(Z)-3-phenylprop-2-enoic acid
CID 5372954
4-(3-phenylprop-2-enoyl)piperazine-1-carbaldehyde
CID 85433979
1-(3-aminoazetidin-1-yl)-3-phenylprop-2-en-1-one
CID 77061668

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylaziridin-1-yl)-3-phenylprop-2-en-1-one?
The IUPAC name of 1-(2,2-dimethylaziridin-1-yl)-3-phenylprop-2-en-1-one (CID 85352934) is 1-(2,2-dimethylaziridin-1-yl)-3-phenylprop-2-en-1-one.
What is the SMILES notation for 1-(2,2-dimethylaziridin-1-yl)-3-phenylprop-2-en-1-one?
The canonical SMILES for 1-(2,2-dimethylaziridin-1-yl)-3-phenylprop-2-en-1-one is CC1(C)CN1C(=O)C=Cc1ccccc1.
What is the InChIKey of 1-(2,2-dimethylaziridin-1-yl)-3-phenylprop-2-en-1-one?
The InChIKey is HOLDHZGZZGZFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-13(2)10-14(13)12(15)9-8-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3.
What are the key properties of 1-(2,2-dimethylaziridin-1-yl)-3-phenylprop-2-en-1-one?
1-(2,2-dimethylaziridin-1-yl)-3-phenylprop-2-en-1-one has a molecular weight of 201.27 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylaziridin-1-yl)-3-phenylprop-2-en-1-one is sourced from PubChem (CID 85352934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).