(E)-1-(3-azidoazetidin-1-yl)-3-phenylprop-2-en-1-one

C12H12N4O — CID 121200458

IUPAC(E)-1-(3-azidoazetidin-1-yl)-3-phenylprop-2-en-1-one
SMILES[N-]=[N+]=NC1CN(C(=O)/C=C/c2ccccc2)C1
InChIInChI=1S/C12H12N4O/c13-15-14-11-8-16(9-11)12(17)7-6-10-4-2-1-3-5-10/h1-7,11H,8-9H2/b7-6+
InChIKeyGDYYCTCFNQDRSH-VOTSOKGWSA-N
MW228.26 g/mol
LogP2.22
Rot. Bonds3

About (E)-1-(3-azidoazetidin-1-yl)-3-phenylprop-2-en-1-one

(E)-1-(3-azidoazetidin-1-yl)-3-phenylprop-2-en-1-one (PubChem CID 121200458) has the molecular formula C12H12N4O and a molecular weight of 228.26 g/mol. Its IUPAC name is (E)-1-(3-azidoazetidin-1-yl)-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-azidoazetidin-1-yl)-3-phenylprop-2-en-1-one
PubChem CID121200458
Molecular FormulaC12H12N4O
Molecular Weight228.26 g/mol
Exact Mass228.10
IUPAC Name(E)-1-(3-azidoazetidin-1-yl)-3-phenylprop-2-en-1-one
SMILES[N-]=[N+]=NC1CN(C(=O)/C=C/c2ccccc2)C1
InChIInChI=1S/C12H12N4O/c13-15-14-11-8-16(9-11)12(17)7-6-10-4-2-1-3-5-10/h1-7,11H,8-9H2/b7-6+
InChIKeyGDYYCTCFNQDRSH-VOTSOKGWSA-N
XLogP2.22
TPSA69.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-(3-aminoazetidin-1-yl)-3-phenylprop-2-en-1-one
CID 77061668
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 78989359
3-phenyl-1-(3,4,5-trimethoxypiperazin-1-yl)prop-2-en-1-one
CID 67871205
1-(3-aminopiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 61295900
(E)-1-(4-hydroxypiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 43415922
(E)-3-phenyl-1-(3-phenylazepan-1-yl)prop-2-en-1-one
CID 90608464
4-(3-phenylprop-2-enoyl)piperazine-1-carbaldehyde
CID 85433979
1-(3-hydroxyazetidin-1-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 76982559
(E)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-3-phenylprop-2-en-1-one
CID 73168133
1-(3-phenylprop-2-enoyl)piperidine-4-carboxamide
CID 846355
1-[(3R,4R)-4-hydroxy-1-(3-phenylprop-2-enoyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 171140355
4-phenyl-1-pyrrolidin-1-ylbut-3-ene-1,2-dione
CID 57310756

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-azidoazetidin-1-yl)-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-(3-azidoazetidin-1-yl)-3-phenylprop-2-en-1-one (CID 121200458) is (E)-1-(3-azidoazetidin-1-yl)-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-azidoazetidin-1-yl)-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-(3-azidoazetidin-1-yl)-3-phenylprop-2-en-1-one is [N-]=[N+]=NC1CN(C(=O)/C=C/c2ccccc2)C1.
What is the InChIKey of (E)-1-(3-azidoazetidin-1-yl)-3-phenylprop-2-en-1-one?
The InChIKey is GDYYCTCFNQDRSH-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H12N4O/c13-15-14-11-8-16(9-11)12(17)7-6-10-4-2-1-3-5-10/h1-7,11H,8-9H2/b7-6+.
What are the key properties of (E)-1-(3-azidoazetidin-1-yl)-3-phenylprop-2-en-1-one?
(E)-1-(3-azidoazetidin-1-yl)-3-phenylprop-2-en-1-one has a molecular weight of 228.26 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-azidoazetidin-1-yl)-3-phenylprop-2-en-1-one is sourced from PubChem (CID 121200458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).