2-chloro-1-(1,6-dioxa-3,9-diazacycloundec-3-yl)ethanone

C9H17ClN2O3 — CID 167204900

IUPAC2-chloro-1-(1,6-dioxa-3,9-diazacycloundec-3-yl)ethanone
SMILESO=C(CCl)N1CCOCCNCCOC1
InChIInChI=1S/C9H17ClN2O3/c10-7-9(13)12-3-6-14-4-1-11-2-5-15-8-12/h11H,1-8H2
InChIKeySXMFKHHLFXINLL-UHFFFAOYSA-N
MW236.70 g/mol
LogP-0.35
Rot. Bonds1

About 2-chloro-1-(1,6-dioxa-3,9-diazacycloundec-3-yl)ethanone

2-chloro-1-(1,6-dioxa-3,9-diazacycloundec-3-yl)ethanone (PubChem CID 167204900) has the molecular formula C9H17ClN2O3 and a molecular weight of 236.70 g/mol. Its IUPAC name is 2-chloro-1-(1,6-dioxa-3,9-diazacycloundec-3-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(1,6-dioxa-3,9-diazacycloundec-3-yl)ethanone
PubChem CID167204900
Molecular FormulaC9H17ClN2O3
Molecular Weight236.70 g/mol
Exact Mass236.09
IUPAC Name2-chloro-1-(1,6-dioxa-3,9-diazacycloundec-3-yl)ethanone
SMILESO=C(CCl)N1CCOCCNCCOC1
InChIInChI=1S/C9H17ClN2O3/c10-7-9(13)12-3-6-14-4-1-11-2-5-15-8-12/h11H,1-8H2
InChIKeySXMFKHHLFXINLL-UHFFFAOYSA-N
XLogP-0.35
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 21435705
1-morpholin-4-yl-2-piperazin-1-ylethane-1,2-dione
CID 7131953
1-(1,3-oxazolidin-3-yl)butane-1,3-dione
CID 127006878
2-chloroacetyl chloride;dimorpholin-4-ylmethanone
CID 174889845
1-morpholin-4-yl-3-piperazin-1-ylpropan-1-one;dihydrochloride
CID 53415361
1-[4,7-bis(2-chloroacetyl)-1,4,7-triazonan-1-yl]-2-chloroethanone
CID 67742151
2-ethylbutanoic acid;2-ethyl-1-morpholin-4-ylbutan-1-one;morpholine
CID 160748573
2-chloro-1-(6-fluoro-6-methyl-1,4-oxazepan-4-yl)ethanone
CID 167577834
2,2-dichloro-1-(1,3-oxazolidin-3-yl)pentan-1-one
CID 67864855
morpholine;morpholine-4-sulfonyl chloride
CID 158164193
3,3-dimorpholin-4-yl-1-piperazin-1-ylpropan-1-one
CID 175463060
2-(2-chloroethylsulfanyl)-1-morpholin-4-ylethanone
CID 154116585

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(1,6-dioxa-3,9-diazacycloundec-3-yl)ethanone?
The IUPAC name of 2-chloro-1-(1,6-dioxa-3,9-diazacycloundec-3-yl)ethanone (CID 167204900) is 2-chloro-1-(1,6-dioxa-3,9-diazacycloundec-3-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(1,6-dioxa-3,9-diazacycloundec-3-yl)ethanone?
The canonical SMILES for 2-chloro-1-(1,6-dioxa-3,9-diazacycloundec-3-yl)ethanone is O=C(CCl)N1CCOCCNCCOC1.
What is the InChIKey of 2-chloro-1-(1,6-dioxa-3,9-diazacycloundec-3-yl)ethanone?
The InChIKey is SXMFKHHLFXINLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClN2O3/c10-7-9(13)12-3-6-14-4-1-11-2-5-15-8-12/h11H,1-8H2.
What are the key properties of 2-chloro-1-(1,6-dioxa-3,9-diazacycloundec-3-yl)ethanone?
2-chloro-1-(1,6-dioxa-3,9-diazacycloundec-3-yl)ethanone has a molecular weight of 236.70 g/mol, XLogP of -0.35, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(1,6-dioxa-3,9-diazacycloundec-3-yl)ethanone is sourced from PubChem (CID 167204900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).