5-tert-butyl-1-[2-(chloromethyl)prop-2-enyl]azepan-2-one

C14H24ClNO — CID 103065801

IUPAC5-tert-butyl-1-[2-(chloromethyl)prop-2-enyl]azepan-2-one
SMILESC=C(CCl)CN1CCC(C(C)(C)C)CCC1=O
InChIInChI=1S/C14H24ClNO/c1-11(9-15)10-16-8-7-12(14(2,3)4)5-6-13(16)17/h12H,1,5-10H2,2-4H3
InChIKeyZRYQBQOGVULVSY-UHFFFAOYSA-N
MW257.80 g/mol
LogP3.46
Rot. Bonds3

About 5-tert-butyl-1-[2-(chloromethyl)prop-2-enyl]azepan-2-one

5-tert-butyl-1-[2-(chloromethyl)prop-2-enyl]azepan-2-one (PubChem CID 103065801) has the molecular formula C14H24ClNO and a molecular weight of 257.80 g/mol. Its IUPAC name is 5-tert-butyl-1-[2-(chloromethyl)prop-2-enyl]azepan-2-one.

Molecular Properties

Compound Name5-tert-butyl-1-[2-(chloromethyl)prop-2-enyl]azepan-2-one
PubChem CID103065801
Molecular FormulaC14H24ClNO
Molecular Weight257.80 g/mol
Exact Mass257.15
IUPAC Name5-tert-butyl-1-[2-(chloromethyl)prop-2-enyl]azepan-2-one
SMILESC=C(CCl)CN1CCC(C(C)(C)C)CCC1=O
InChIInChI=1S/C14H24ClNO/c1-11(9-15)10-16-8-7-12(14(2,3)4)5-6-13(16)17/h12H,1,5-10H2,2-4H3
InChIKeyZRYQBQOGVULVSY-UHFFFAOYSA-N
XLogP3.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.80
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(chloromethyl)prop-2-enyl]-5-propan-2-ylazepan-2-one
CID 103065800
5-tert-butyl-1-(2-hydroxy-3-methoxypropyl)azepan-2-one
CID 103676736
5-tert-butyl-1-[2-(2-oxocyclopentyl)ethyl]azepan-2-one
CID 79569324
1-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-ethylazepan-2-one
CID 103072519
(5S)-5-tert-butyl-1-[(2S)-2-hydroxy-2-phenylethyl]azepan-2-one
CID 101253981
5-propyl-1-[2-(propylaminomethyl)prop-2-enyl]azepan-2-one
CID 103072526
1-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-propylazepan-2-one
CID 103072525
5-tert-butyl-1-[2-cyclopentyl-2-(methylamino)ethyl]azepan-2-one
CID 104747795
5-tert-butyl-1-ethylazepan-2-one;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 91250409
(5R)-5-tert-butyl-1-[(3R)-3-hydroxy-3-phenylpropyl]azepan-2-one
CID 101045284
1-[2-[(cyclopropylamino)methyl]prop-2-enyl]-5-methylazepan-2-one
CID 103072534
1-[2-(chloromethyl)prop-2-enyl]-4-ethylpiperazine-2,5-dione
CID 103065832

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-[2-(chloromethyl)prop-2-enyl]azepan-2-one?
The IUPAC name of 5-tert-butyl-1-[2-(chloromethyl)prop-2-enyl]azepan-2-one (CID 103065801) is 5-tert-butyl-1-[2-(chloromethyl)prop-2-enyl]azepan-2-one.
What is the SMILES notation for 5-tert-butyl-1-[2-(chloromethyl)prop-2-enyl]azepan-2-one?
The canonical SMILES for 5-tert-butyl-1-[2-(chloromethyl)prop-2-enyl]azepan-2-one is C=C(CCl)CN1CCC(C(C)(C)C)CCC1=O.
What is the InChIKey of 5-tert-butyl-1-[2-(chloromethyl)prop-2-enyl]azepan-2-one?
The InChIKey is ZRYQBQOGVULVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24ClNO/c1-11(9-15)10-16-8-7-12(14(2,3)4)5-6-13(16)17/h12H,1,5-10H2,2-4H3.
What are the key properties of 5-tert-butyl-1-[2-(chloromethyl)prop-2-enyl]azepan-2-one?
5-tert-butyl-1-[2-(chloromethyl)prop-2-enyl]azepan-2-one has a molecular weight of 257.80 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-[2-(chloromethyl)prop-2-enyl]azepan-2-one is sourced from PubChem (CID 103065801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).