1-[(2R)-2-phenylaziridin-1-yl]but-2-en-1-one

C12H13NO — CID 123139269

IUPAC1-[(2R)-2-phenylaziridin-1-yl]but-2-en-1-one
SMILESCC=CC(=O)N1C[C@H]1c1ccccc1
InChIInChI=1S/C12H13NO/c1-2-6-12(14)13-9-11(13)10-7-4-3-5-8-10/h2-8,11H,9H2,1H3/t11-,13?/m0/s1
InChIKeyCRDRFYRXVHYIKN-AMGKYWFPSA-N
MW187.24 g/mol
LogP2.15
Rot. Bonds2

About 1-[(2R)-2-phenylaziridin-1-yl]but-2-en-1-one

1-[(2R)-2-phenylaziridin-1-yl]but-2-en-1-one (PubChem CID 123139269) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 1-[(2R)-2-phenylaziridin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name1-[(2R)-2-phenylaziridin-1-yl]but-2-en-1-one
PubChem CID123139269
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name1-[(2R)-2-phenylaziridin-1-yl]but-2-en-1-one
SMILESCC=CC(=O)N1C[C@H]1c1ccccc1
InChIInChI=1S/C12H13NO/c1-2-6-12(14)13-9-11(13)10-7-4-3-5-8-10/h2-8,11H,9H2,1H3/t11-,13?/m0/s1
InChIKeyCRDRFYRXVHYIKN-AMGKYWFPSA-N
XLogP2.15
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.15
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

2-phenylaziridine-1-carboxylic acid
CID 87708946
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CID 110478117
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
(4S,5R)-3-[(E)-but-2-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
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CID 91169232
(5S,6S)-3-[(E)-but-2-enoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one
CID 10934644
2-[(2S,5R)-4-acetyl-5-methyl-2-phenylpiperazin-1-yl]-2-oxoacetamide
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(4-methyl-2-phenylpiperazin-1-yl)-phenylmethanone
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(E)-3-[2-(difluoromethoxy)phenyl]-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one
CID 46533915
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one
CID 51266674

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-phenylaziridin-1-yl]but-2-en-1-one?
The IUPAC name of 1-[(2R)-2-phenylaziridin-1-yl]but-2-en-1-one (CID 123139269) is 1-[(2R)-2-phenylaziridin-1-yl]but-2-en-1-one.
What is the SMILES notation for 1-[(2R)-2-phenylaziridin-1-yl]but-2-en-1-one?
The canonical SMILES for 1-[(2R)-2-phenylaziridin-1-yl]but-2-en-1-one is CC=CC(=O)N1C[C@H]1c1ccccc1.
What is the InChIKey of 1-[(2R)-2-phenylaziridin-1-yl]but-2-en-1-one?
The InChIKey is CRDRFYRXVHYIKN-AMGKYWFPSA-N. The full InChI is InChI=1S/C12H13NO/c1-2-6-12(14)13-9-11(13)10-7-4-3-5-8-10/h2-8,11H,9H2,1H3/t11-,13?/m0/s1.
What are the key properties of 1-[(2R)-2-phenylaziridin-1-yl]but-2-en-1-one?
1-[(2R)-2-phenylaziridin-1-yl]but-2-en-1-one has a molecular weight of 187.24 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-phenylaziridin-1-yl]but-2-en-1-one is sourced from PubChem (CID 123139269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).