1-[2-(chloromethyl)prop-2-enyl]-5-propan-2-ylazepan-2-one

C13H22ClNO — CID 103065800

IUPAC1-[2-(chloromethyl)prop-2-enyl]-5-propan-2-ylazepan-2-one
SMILESC=C(CCl)CN1CCC(C(C)C)CCC1=O
InChIInChI=1S/C13H22ClNO/c1-10(2)12-4-5-13(16)15(7-6-12)9-11(3)8-14/h10,12H,3-9H2,1-2H3
InChIKeyKDYOQPBANHIYPW-UHFFFAOYSA-N
MW243.78 g/mol
LogP3.07
Rot. Bonds4

About 1-[2-(chloromethyl)prop-2-enyl]-5-propan-2-ylazepan-2-one

1-[2-(chloromethyl)prop-2-enyl]-5-propan-2-ylazepan-2-one (PubChem CID 103065800) has the molecular formula C13H22ClNO and a molecular weight of 243.78 g/mol. Its IUPAC name is 1-[2-(chloromethyl)prop-2-enyl]-5-propan-2-ylazepan-2-one.

Molecular Properties

Compound Name1-[2-(chloromethyl)prop-2-enyl]-5-propan-2-ylazepan-2-one
PubChem CID103065800
Molecular FormulaC13H22ClNO
Molecular Weight243.78 g/mol
Exact Mass243.14
IUPAC Name1-[2-(chloromethyl)prop-2-enyl]-5-propan-2-ylazepan-2-one
SMILESC=C(CCl)CN1CCC(C(C)C)CCC1=O
InChIInChI=1S/C13H22ClNO/c1-10(2)12-4-5-13(16)15(7-6-12)9-11(3)8-14/h10,12H,3-9H2,1-2H3
InChIKeyKDYOQPBANHIYPW-UHFFFAOYSA-N
XLogP3.07
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.78
LogP ≤ 53.07
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

5-tert-butyl-1-[2-(chloromethyl)prop-2-enyl]azepan-2-one
CID 103065801
1-(2,3-dihydroxypropyl)-5-propan-2-ylazepan-2-one
CID 115773415
1-[2-(chloromethyl)prop-2-enyl]-4-ethylpiperazine-2,5-dione
CID 103065832
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-propan-2-ylazepan-2-one
CID 79764356
1-(2-amino-2-cyclopentylethyl)-5-propan-2-ylazepan-2-one
CID 104747788
5-propyl-1-[2-(propylaminomethyl)prop-2-enyl]azepan-2-one
CID 103072526
5-propan-2-yl-1-propylpiperidin-2-one
CID 139951370
1-[[1-(bromomethyl)cyclopropyl]methyl]-5-propan-2-ylazepan-2-one
CID 65008904
1-[[6-(methylamino)-2-pyridinyl]methyl]-5-propan-2-ylazepan-2-one
CID 79234023
1-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-ethylazepan-2-one
CID 103072519
1-[2-[(cyclopropylamino)methyl]prop-2-enyl]-5-methylazepan-2-one
CID 103072534
1-butyl-5-propan-2-ylpiperidin-2-one
CID 139951242

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)prop-2-enyl]-5-propan-2-ylazepan-2-one?
The IUPAC name of 1-[2-(chloromethyl)prop-2-enyl]-5-propan-2-ylazepan-2-one (CID 103065800) is 1-[2-(chloromethyl)prop-2-enyl]-5-propan-2-ylazepan-2-one.
What is the SMILES notation for 1-[2-(chloromethyl)prop-2-enyl]-5-propan-2-ylazepan-2-one?
The canonical SMILES for 1-[2-(chloromethyl)prop-2-enyl]-5-propan-2-ylazepan-2-one is C=C(CCl)CN1CCC(C(C)C)CCC1=O.
What is the InChIKey of 1-[2-(chloromethyl)prop-2-enyl]-5-propan-2-ylazepan-2-one?
The InChIKey is KDYOQPBANHIYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClNO/c1-10(2)12-4-5-13(16)15(7-6-12)9-11(3)8-14/h10,12H,3-9H2,1-2H3.
What are the key properties of 1-[2-(chloromethyl)prop-2-enyl]-5-propan-2-ylazepan-2-one?
1-[2-(chloromethyl)prop-2-enyl]-5-propan-2-ylazepan-2-one has a molecular weight of 243.78 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)prop-2-enyl]-5-propan-2-ylazepan-2-one is sourced from PubChem (CID 103065800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).