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

C10H18ClNO2 — CID 63663845

IUPAC3-chloro-2,2-dimethyl-1-(1,4-oxazepan-4-yl)propan-1-one
SMILESCC(C)(CCl)C(=O)N1CCCOCC1
InChIInChI=1S/C10H18ClNO2/c1-10(2,8-11)9(13)12-4-3-6-14-7-5-12/h3-8H2,1-2H3
InChIKeyRSAHVIURKFKUKS-UHFFFAOYSA-N
MW219.71 g/mol
LogP1.50
Rot. Bonds2

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

3-chloro-2,2-dimethyl-1-(1,4-oxazepan-4-yl)propan-1-one (PubChem CID 63663845) has the molecular formula C10H18ClNO2 and a molecular weight of 219.71 g/mol. Its IUPAC name is 3-chloro-2,2-dimethyl-1-(1,4-oxazepan-4-yl)propan-1-one.

Molecular Properties

Compound Name3-chloro-2,2-dimethyl-1-(1,4-oxazepan-4-yl)propan-1-one
PubChem CID63663845
Molecular FormulaC10H18ClNO2
Molecular Weight219.71 g/mol
Exact Mass219.10
IUPAC Name3-chloro-2,2-dimethyl-1-(1,4-oxazepan-4-yl)propan-1-one
SMILESCC(C)(CCl)C(=O)N1CCCOCC1
InChIInChI=1S/C10H18ClNO2/c1-10(2,8-11)9(13)12-4-3-6-14-7-5-12/h3-8H2,1-2H3
InChIKeyRSAHVIURKFKUKS-UHFFFAOYSA-N
XLogP1.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.71
LogP ≤ 51.50
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

3,3-dimethyl-1-(1,4-oxazepan-4-yl)butan-1-one
CID 58395315
2-methyl-2-(1,4-oxazepane-4-carbonyl)butanenitrile
CID 114291464
3-chloro-2,2-dimethyl-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propan-1-one
CID 108567619
2-methyl-2-(1,4-oxazepane-4-carbonyl)butanethioamide
CID 114292257
4-(3-chloro-2,2-dimethylpropanoyl)-N,N-dimethylpiperazine-1-carboxamide
CID 63665687
3-chloro-2,2-dimethyl-N-(1-morpholin-4-yl-1-oxopropan-2-yl)propanamide
CID 113408370
2-[4-(3-chloro-2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]acetamide
CID 63665273
6-amino-4,4-dimethyl-1-(1,4-oxazepan-4-yl)hexan-1-one
CID 65291131
3-chloro-1-(4-cyclopentylpiperazin-1-yl)-2,2-dimethylpropan-1-one
CID 55245823
2-chloro-1-(1,4-oxazepan-4-yl)propan-1-one
CID 62986954
ethyl 1,4-oxazepane-4-carboxylate
CID 62066456
3-chloro-2,2-dimethyl-1-(4-propylpiperidin-1-yl)propan-1-one
CID 63666746

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,2-dimethyl-1-(1,4-oxazepan-4-yl)propan-1-one?
The IUPAC name of 3-chloro-2,2-dimethyl-1-(1,4-oxazepan-4-yl)propan-1-one (CID 63663845) is 3-chloro-2,2-dimethyl-1-(1,4-oxazepan-4-yl)propan-1-one.
What is the SMILES notation for 3-chloro-2,2-dimethyl-1-(1,4-oxazepan-4-yl)propan-1-one?
The canonical SMILES for 3-chloro-2,2-dimethyl-1-(1,4-oxazepan-4-yl)propan-1-one is CC(C)(CCl)C(=O)N1CCCOCC1.
What is the InChIKey of 3-chloro-2,2-dimethyl-1-(1,4-oxazepan-4-yl)propan-1-one?
The InChIKey is RSAHVIURKFKUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClNO2/c1-10(2,8-11)9(13)12-4-3-6-14-7-5-12/h3-8H2,1-2H3.
What are the key properties of 3-chloro-2,2-dimethyl-1-(1,4-oxazepan-4-yl)propan-1-one?
3-chloro-2,2-dimethyl-1-(1,4-oxazepan-4-yl)propan-1-one has a molecular weight of 219.71 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,2-dimethyl-1-(1,4-oxazepan-4-yl)propan-1-one is sourced from PubChem (CID 63663845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).