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

C8H14ClNO2 — CID 62986954

IUPAC2-chloro-1-(1,4-oxazepan-4-yl)propan-1-one
SMILESCC(Cl)C(=O)N1CCCOCC1
InChIInChI=1S/C8H14ClNO2/c1-7(9)8(11)10-3-2-5-12-6-4-10/h7H,2-6H2,1H3
InChIKeyPOVSVSNKOUZLGI-UHFFFAOYSA-N
MW191.66 g/mol
LogP0.86
Rot. Bonds1

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

2-chloro-1-(1,4-oxazepan-4-yl)propan-1-one (PubChem CID 62986954) has the molecular formula C8H14ClNO2 and a molecular weight of 191.66 g/mol. Its IUPAC name is 2-chloro-1-(1,4-oxazepan-4-yl)propan-1-one.

Molecular Properties

Compound Name2-chloro-1-(1,4-oxazepan-4-yl)propan-1-one
PubChem CID62986954
Molecular FormulaC8H14ClNO2
Molecular Weight191.66 g/mol
Exact Mass191.07
IUPAC Name2-chloro-1-(1,4-oxazepan-4-yl)propan-1-one
SMILESCC(Cl)C(=O)N1CCCOCC1
InChIInChI=1S/C8H14ClNO2/c1-7(9)8(11)10-3-2-5-12-6-4-10/h7H,2-6H2,1H3
InChIKeyPOVSVSNKOUZLGI-UHFFFAOYSA-N
XLogP0.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.66
LogP ≤ 50.86
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

(2S)-2-chloro-1-morpholin-4-ylpropan-1-one
CID 2434799
2-chloro-1-pyrrolidin-1-ylpropan-1-one
CID 3276100
3-methyl-2-(1,4-oxazepane-4-carbonyl)butanenitrile
CID 62974544
2-chloro-1-morpholin-4-ylbutan-1-one
CID 62226878
(2R)-2-amino-1-morpholin-4-ylpropan-1-one;hydrochloride
CID 156637014
2-chloro-1-(4-fluoropiperidin-1-yl)propan-1-one
CID 121200830
(2S)-2-hydroxy-3-methyl-1-morpholin-4-ylbutan-1-one
CID 69460030
(2R)-2-amino-1-(1,4,7-trioxa-10-azacyclododec-10-yl)propan-1-one
CID 1121708
(2S)-2-chloro-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one
CID 7063314
1-morpholin-4-yl-2-pyrrol-1-ylpropan-1-one
CID 112690185
2-chloro-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one
CID 61041301
N-(1-morpholin-4-yl-1-oxopropan-2-yl)pyrrolidine-1-carboxamide
CID 116657750

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(1,4-oxazepan-4-yl)propan-1-one?
The IUPAC name of 2-chloro-1-(1,4-oxazepan-4-yl)propan-1-one (CID 62986954) is 2-chloro-1-(1,4-oxazepan-4-yl)propan-1-one.
What is the SMILES notation for 2-chloro-1-(1,4-oxazepan-4-yl)propan-1-one?
The canonical SMILES for 2-chloro-1-(1,4-oxazepan-4-yl)propan-1-one is CC(Cl)C(=O)N1CCCOCC1.
What is the InChIKey of 2-chloro-1-(1,4-oxazepan-4-yl)propan-1-one?
The InChIKey is POVSVSNKOUZLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClNO2/c1-7(9)8(11)10-3-2-5-12-6-4-10/h7H,2-6H2,1H3.
What are the key properties of 2-chloro-1-(1,4-oxazepan-4-yl)propan-1-one?
2-chloro-1-(1,4-oxazepan-4-yl)propan-1-one has a molecular weight of 191.66 g/mol, XLogP of 0.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(1,4-oxazepan-4-yl)propan-1-one is sourced from PubChem (CID 62986954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).