1-[1-(3-methylbut-2-enyl)aziridin-2-yl]ethanone

C9H15NO — CID 86034685

IUPAC1-[1-(3-methylbut-2-enyl)aziridin-2-yl]ethanone
SMILESCC(=O)C1CN1CC=C(C)C
InChIInChI=1S/C9H15NO/c1-7(2)4-5-10-6-9(10)8(3)11/h4,9H,5-6H2,1-3H3
InChIKeyOCFSJIMJYZMQAO-UHFFFAOYSA-N
MW153.22 g/mol
LogP1.23
Rot. Bonds3

About 1-[1-(3-methylbut-2-enyl)aziridin-2-yl]ethanone

1-[1-(3-methylbut-2-enyl)aziridin-2-yl]ethanone (PubChem CID 86034685) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 1-[1-(3-methylbut-2-enyl)aziridin-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-(3-methylbut-2-enyl)aziridin-2-yl]ethanone
PubChem CID86034685
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name1-[1-(3-methylbut-2-enyl)aziridin-2-yl]ethanone
SMILESCC(=O)C1CN1CC=C(C)C
InChIInChI=1S/C9H15NO/c1-7(2)4-5-10-6-9(10)8(3)11/h4,9H,5-6H2,1-3H3
InChIKeyOCFSJIMJYZMQAO-UHFFFAOYSA-N
XLogP1.23
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-hydroxy-1-(3-methylbut-2-enyl)pyrrolidine-2-carboxylate
CID 112632759
1-(3-methylbut-2-enyl)piperidine-2-carboxylic acid
CID 43441382
1-[1-propyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone
CID 18598243
2,4-dimethyl-1-(3-methylbut-2-enyl)pyrrolidine
CID 126995395
(3R,6S)-6-methyl-1-(3-methylbut-2-enyl)piperidine-3-carboxamide
CID 95292502
methyl (2S)-1-(3-methylbut-2-enyl)pyrrolidine-2-carboxylate
CID 167424359
1-[1-(3-bromopropyl)-4-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)piperazin-2-yl]ethanone
CID 54408686
methyl 4-(3-methylbut-2-enyl)morpholine-3-carboxylate
CID 115670618
[1-(3-methylbut-2-enyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 61176103
1-[(2S)-4-hydroxy-1-(oxoboranylmethyl)pyrrolidin-2-yl]ethanone
CID 59895144
tert-butyl (2S)-2-acetylaziridine-1-carboxylate
CID 125477207
[5-methyl-4-(3-methylbut-2-enyl)morpholin-2-yl]methanol
CID 81218750

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methylbut-2-enyl)aziridin-2-yl]ethanone?
The IUPAC name of 1-[1-(3-methylbut-2-enyl)aziridin-2-yl]ethanone (CID 86034685) is 1-[1-(3-methylbut-2-enyl)aziridin-2-yl]ethanone.
What is the SMILES notation for 1-[1-(3-methylbut-2-enyl)aziridin-2-yl]ethanone?
The canonical SMILES for 1-[1-(3-methylbut-2-enyl)aziridin-2-yl]ethanone is CC(=O)C1CN1CC=C(C)C.
What is the InChIKey of 1-[1-(3-methylbut-2-enyl)aziridin-2-yl]ethanone?
The InChIKey is OCFSJIMJYZMQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO/c1-7(2)4-5-10-6-9(10)8(3)11/h4,9H,5-6H2,1-3H3.
What are the key properties of 1-[1-(3-methylbut-2-enyl)aziridin-2-yl]ethanone?
1-[1-(3-methylbut-2-enyl)aziridin-2-yl]ethanone has a molecular weight of 153.22 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-methylbut-2-enyl)aziridin-2-yl]ethanone is sourced from PubChem (CID 86034685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).