2-chloro-1-(3,3-dimethyl-1,4-oxazepan-4-yl)propan-1-one

C10H18ClNO2 — CID 146095014

IUPAC2-chloro-1-(3,3-dimethyl-1,4-oxazepan-4-yl)propan-1-one
SMILESCC(Cl)C(=O)N1CCCOCC1(C)C
InChIInChI=1S/C10H18ClNO2/c1-8(11)9(13)12-5-4-6-14-7-10(12,2)3/h8H,4-7H2,1-3H3
InChIKeyXXHXEKLIOBFNOE-UHFFFAOYSA-N
MW219.71 g/mol
LogP1.64
Rot. Bonds1

About 2-chloro-1-(3,3-dimethyl-1,4-oxazepan-4-yl)propan-1-one

2-chloro-1-(3,3-dimethyl-1,4-oxazepan-4-yl)propan-1-one (PubChem CID 146095014) has the molecular formula C10H18ClNO2 and a molecular weight of 219.71 g/mol. Its IUPAC name is 2-chloro-1-(3,3-dimethyl-1,4-oxazepan-4-yl)propan-1-one.

Molecular Properties

Compound Name2-chloro-1-(3,3-dimethyl-1,4-oxazepan-4-yl)propan-1-one
PubChem CID146095014
Molecular FormulaC10H18ClNO2
Molecular Weight219.71 g/mol
Exact Mass219.10
IUPAC Name2-chloro-1-(3,3-dimethyl-1,4-oxazepan-4-yl)propan-1-one
SMILESCC(Cl)C(=O)N1CCCOCC1(C)C
InChIInChI=1S/C10H18ClNO2/c1-8(11)9(13)12-5-4-6-14-7-10(12,2)3/h8H,4-7H2,1-3H3
InChIKeyXXHXEKLIOBFNOE-UHFFFAOYSA-N
XLogP1.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.71
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-(3,3-dimethylmorpholin-4-yl)-2-hydroxypropan-1-one
CID 126987422
(2R)-2-amino-1-(3,3-dimethylmorpholin-4-yl)propan-1-one
CID 78973108
1-(3,3-dimethylmorpholin-4-yl)-2-methoxypropan-1-one
CID 48521768
2-chloro-1-(1,4-oxazepan-4-yl)propan-1-one
CID 62986954
2-amino-1-(3,3-dimethylmorpholin-4-yl)-4-methylpentan-1-one
CID 61430745
(2S)-2-amino-1-(3,3-dimethylmorpholin-4-yl)butan-1-one
CID 79022791
1-(3,3-dimethylmorpholin-4-yl)-2-(4-fluorophenyl)-3-methylbutan-1-one
CID 110313085
(2S)-2-amino-1-(3,3-dimethylmorpholin-4-yl)-4-methylsulfanylbutan-1-one
CID 61430245
2-chloro-1-(3-methyl-1,4-oxazepan-4-yl)propan-1-one
CID 127001228
(2S)-2-chloro-1-morpholin-4-ylpropan-1-one
CID 2434799
(3,3-dimethylmorpholin-4-yl)-piperidin-1-ylmethanone
CID 115592934
2-(3,4-dimethoxyphenyl)-1-(3,3-dimethylmorpholin-4-yl)-3-methylbutan-1-one
CID 110304702

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(3,3-dimethyl-1,4-oxazepan-4-yl)propan-1-one?
The IUPAC name of 2-chloro-1-(3,3-dimethyl-1,4-oxazepan-4-yl)propan-1-one (CID 146095014) is 2-chloro-1-(3,3-dimethyl-1,4-oxazepan-4-yl)propan-1-one.
What is the SMILES notation for 2-chloro-1-(3,3-dimethyl-1,4-oxazepan-4-yl)propan-1-one?
The canonical SMILES for 2-chloro-1-(3,3-dimethyl-1,4-oxazepan-4-yl)propan-1-one is CC(Cl)C(=O)N1CCCOCC1(C)C.
What is the InChIKey of 2-chloro-1-(3,3-dimethyl-1,4-oxazepan-4-yl)propan-1-one?
The InChIKey is XXHXEKLIOBFNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClNO2/c1-8(11)9(13)12-5-4-6-14-7-10(12,2)3/h8H,4-7H2,1-3H3.
What are the key properties of 2-chloro-1-(3,3-dimethyl-1,4-oxazepan-4-yl)propan-1-one?
2-chloro-1-(3,3-dimethyl-1,4-oxazepan-4-yl)propan-1-one has a molecular weight of 219.71 g/mol, XLogP of 1.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(3,3-dimethyl-1,4-oxazepan-4-yl)propan-1-one is sourced from PubChem (CID 146095014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).