2-chloro-1-(2,2-dimethyl-1,4-oxazepan-4-yl)prop-2-en-1-one

C10H16ClNO2 — CID 130871596

IUPAC2-chloro-1-(2,2-dimethyl-1,4-oxazepan-4-yl)prop-2-en-1-one
SMILESC=C(Cl)C(=O)N1CCCOC(C)(C)C1
InChIInChI=1S/C10H16ClNO2/c1-8(11)9(13)12-5-4-6-14-10(2,3)7-12/h1,4-7H2,2-3H3
InChIKeyGFFMZALCLXTSBJ-UHFFFAOYSA-N
MW217.70 g/mol
LogP1.77
Rot. Bonds1

About 2-chloro-1-(2,2-dimethyl-1,4-oxazepan-4-yl)prop-2-en-1-one

2-chloro-1-(2,2-dimethyl-1,4-oxazepan-4-yl)prop-2-en-1-one (PubChem CID 130871596) has the molecular formula C10H16ClNO2 and a molecular weight of 217.70 g/mol. Its IUPAC name is 2-chloro-1-(2,2-dimethyl-1,4-oxazepan-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name2-chloro-1-(2,2-dimethyl-1,4-oxazepan-4-yl)prop-2-en-1-one
PubChem CID130871596
Molecular FormulaC10H16ClNO2
Molecular Weight217.70 g/mol
Exact Mass217.09
IUPAC Name2-chloro-1-(2,2-dimethyl-1,4-oxazepan-4-yl)prop-2-en-1-one
SMILESC=C(Cl)C(=O)N1CCCOC(C)(C)C1
InChIInChI=1S/C10H16ClNO2/c1-8(11)9(13)12-5-4-6-14-10(2,3)7-12/h1,4-7H2,2-3H3
InChIKeyGFFMZALCLXTSBJ-UHFFFAOYSA-N
XLogP1.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.70
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1-(2,2-dimethyl-1,4-oxazepan-4-yl)propan-1-one
CID 131207158
1-(2,2-dimethylmorpholin-4-yl)-2-(propan-2-ylamino)ethanone
CID 60841287
N-amino-N',2,2-trimethyl-1,4-oxazepane-4-carboximidamide
CID 131114111
2-(2,2-dimethylmorpholin-4-yl)-1-piperidin-1-ylethanone
CID 70907050
2-(2,2-dimethyl-1,4-oxazepan-4-yl)acetamide
CID 130684724
1-(2,2-dimethylmorpholin-4-yl)-N-methylethenamine
CID 166870543
(2S)-2-amino-1-(2,2-dimethylmorpholin-4-yl)-3-methylbutan-1-one
CID 61156475
azepan-1-yl-(2,2,6,6-tetramethylmorpholin-4-yl)methanone
CID 102743359
1-(2,2-dimethylmorpholine-4-carbonyl)cyclohexane-1-carbonitrile
CID 61461376
1-(2,2-dimethylmorpholin-4-yl)-2,2,3,3-tetrafluoropropan-1-one
CID 103732773
1-(azepan-1-yl)-2-methylprop-2-en-1-one
CID 22146478
2-bromo-1-(2,2-dimethylmorpholin-4-yl)propan-1-one
CID 107903459

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(2,2-dimethyl-1,4-oxazepan-4-yl)prop-2-en-1-one?
The IUPAC name of 2-chloro-1-(2,2-dimethyl-1,4-oxazepan-4-yl)prop-2-en-1-one (CID 130871596) is 2-chloro-1-(2,2-dimethyl-1,4-oxazepan-4-yl)prop-2-en-1-one.
What is the SMILES notation for 2-chloro-1-(2,2-dimethyl-1,4-oxazepan-4-yl)prop-2-en-1-one?
The canonical SMILES for 2-chloro-1-(2,2-dimethyl-1,4-oxazepan-4-yl)prop-2-en-1-one is C=C(Cl)C(=O)N1CCCOC(C)(C)C1.
What is the InChIKey of 2-chloro-1-(2,2-dimethyl-1,4-oxazepan-4-yl)prop-2-en-1-one?
The InChIKey is GFFMZALCLXTSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClNO2/c1-8(11)9(13)12-5-4-6-14-10(2,3)7-12/h1,4-7H2,2-3H3.
What are the key properties of 2-chloro-1-(2,2-dimethyl-1,4-oxazepan-4-yl)prop-2-en-1-one?
2-chloro-1-(2,2-dimethyl-1,4-oxazepan-4-yl)prop-2-en-1-one has a molecular weight of 217.70 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2,2-dimethyl-1,4-oxazepan-4-yl)prop-2-en-1-one is sourced from PubChem (CID 130871596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).