[(2S,3R)-3-[(E)-hex-1-enyl]aziridin-2-yl]-phenylmethanone

C15H19NO — CID 46223892

IUPAC[(2S,3R)-3-[(E)-hex-1-enyl]aziridin-2-yl]-phenylmethanone
SMILESCCCC/C=C/[C@H]1N[C@@H]1C(=O)c1ccccc1
InChIInChI=1S/C15H19NO/c1-2-3-4-8-11-13-14(16-13)15(17)12-9-6-5-7-10-12/h5-11,13-14,16H,2-4H2,1H3/b11-8+/t13-,14+/m1/s1
InChIKeyCSNAFLDLWUZAKO-GELOPOQCSA-N
MW229.32 g/mol
LogP2.96
Rot. Bonds6

About [(2S,3R)-3-[(E)-hex-1-enyl]aziridin-2-yl]-phenylmethanone

[(2S,3R)-3-[(E)-hex-1-enyl]aziridin-2-yl]-phenylmethanone (PubChem CID 46223892) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is [(2S,3R)-3-[(E)-hex-1-enyl]aziridin-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2S,3R)-3-[(E)-hex-1-enyl]aziridin-2-yl]-phenylmethanone
PubChem CID46223892
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Name[(2S,3R)-3-[(E)-hex-1-enyl]aziridin-2-yl]-phenylmethanone
SMILESCCCC/C=C/[C@H]1N[C@@H]1C(=O)c1ccccc1
InChIInChI=1S/C15H19NO/c1-2-3-4-8-11-13-14(16-13)15(17)12-9-6-5-7-10-12/h5-11,13-14,16H,2-4H2,1H3/b11-8+/t13-,14+/m1/s1
InChIKeyCSNAFLDLWUZAKO-GELOPOQCSA-N
XLogP2.96
TPSA39.01 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R)-3-[(E)-pent-3-enyl]aziridin-2-yl]-phenylmethanone
CID 101408834
(4E)-7-benzoyl-5-[(E)-hex-1-enyl]-2,3,6,7-tetrahydrooxocin-8-one
CID 135068948
N-[(E)-hept-1-enyl]benzamide
CID 6917534
[(2S,3R)-3-tert-butylaziridin-2-yl]-phenylmethanone
CID 11148391
benzoic acid;tris(octadec-9-enoic acid)
CID 161443012
N-[(E)-dec-1-enyl]benzamide
CID 71501503
(E)-4-butyl-1-phenylnon-4-en-1-one
CID 12963608
(2S,3R)-2-[(E)-pentadec-1-enyl]-3-(phenylmethoxymethyl)aziridine
CID 10926798
hexane;1-phenylethanone
CID 160797049
N-octadec-9-enylbenzamide
CID 54554566
N-decylidenebenzamide
CID 90984528
(5Z)-3-benzoyl-4,4-dimethyl-5-pentylideneoxolan-2-one
CID 134946183

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-[(E)-hex-1-enyl]aziridin-2-yl]-phenylmethanone?
The IUPAC name of [(2S,3R)-3-[(E)-hex-1-enyl]aziridin-2-yl]-phenylmethanone (CID 46223892) is [(2S,3R)-3-[(E)-hex-1-enyl]aziridin-2-yl]-phenylmethanone.
What is the SMILES notation for [(2S,3R)-3-[(E)-hex-1-enyl]aziridin-2-yl]-phenylmethanone?
The canonical SMILES for [(2S,3R)-3-[(E)-hex-1-enyl]aziridin-2-yl]-phenylmethanone is CCCC/C=C/[C@H]1N[C@@H]1C(=O)c1ccccc1.
What is the InChIKey of [(2S,3R)-3-[(E)-hex-1-enyl]aziridin-2-yl]-phenylmethanone?
The InChIKey is CSNAFLDLWUZAKO-GELOPOQCSA-N. The full InChI is InChI=1S/C15H19NO/c1-2-3-4-8-11-13-14(16-13)15(17)12-9-6-5-7-10-12/h5-11,13-14,16H,2-4H2,1H3/b11-8+/t13-,14+/m1/s1.
What are the key properties of [(2S,3R)-3-[(E)-hex-1-enyl]aziridin-2-yl]-phenylmethanone?
[(2S,3R)-3-[(E)-hex-1-enyl]aziridin-2-yl]-phenylmethanone has a molecular weight of 229.32 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-[(E)-hex-1-enyl]aziridin-2-yl]-phenylmethanone is sourced from PubChem (CID 46223892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).