2-chloro-1-(2-ethyl-1,4-oxazepan-4-yl)ethanone

C9H16ClNO2 — CID 130485475

IUPAC2-chloro-1-(2-ethyl-1,4-oxazepan-4-yl)ethanone
SMILESCCC1CN(C(=O)CCl)CCCO1
InChIInChI=1S/C9H16ClNO2/c1-2-8-7-11(9(12)6-10)4-3-5-13-8/h8H,2-7H2,1H3
InChIKeyYPNQVYIELBREHJ-UHFFFAOYSA-N
MW205.68 g/mol
LogP1.25
Rot. Bonds2

About 2-chloro-1-(2-ethyl-1,4-oxazepan-4-yl)ethanone

2-chloro-1-(2-ethyl-1,4-oxazepan-4-yl)ethanone (PubChem CID 130485475) has the molecular formula C9H16ClNO2 and a molecular weight of 205.68 g/mol. Its IUPAC name is 2-chloro-1-(2-ethyl-1,4-oxazepan-4-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(2-ethyl-1,4-oxazepan-4-yl)ethanone
PubChem CID130485475
Molecular FormulaC9H16ClNO2
Molecular Weight205.68 g/mol
Exact Mass205.09
IUPAC Name2-chloro-1-(2-ethyl-1,4-oxazepan-4-yl)ethanone
SMILESCCC1CN(C(=O)CCl)CCCO1
InChIInChI=1S/C9H16ClNO2/c1-2-8-7-11(9(12)6-10)4-3-5-13-8/h8H,2-7H2,1H3
InChIKeyYPNQVYIELBREHJ-UHFFFAOYSA-N
XLogP1.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.68
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(2-ethyl-1,4-oxazepan-4-yl)ethanone?
The IUPAC name of 2-chloro-1-(2-ethyl-1,4-oxazepan-4-yl)ethanone (CID 130485475) is 2-chloro-1-(2-ethyl-1,4-oxazepan-4-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(2-ethyl-1,4-oxazepan-4-yl)ethanone?
The canonical SMILES for 2-chloro-1-(2-ethyl-1,4-oxazepan-4-yl)ethanone is CCC1CN(C(=O)CCl)CCCO1.
What is the InChIKey of 2-chloro-1-(2-ethyl-1,4-oxazepan-4-yl)ethanone?
The InChIKey is YPNQVYIELBREHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO2/c1-2-8-7-11(9(12)6-10)4-3-5-13-8/h8H,2-7H2,1H3.
What are the key properties of 2-chloro-1-(2-ethyl-1,4-oxazepan-4-yl)ethanone?
2-chloro-1-(2-ethyl-1,4-oxazepan-4-yl)ethanone has a molecular weight of 205.68 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2-ethyl-1,4-oxazepan-4-yl)ethanone is sourced from PubChem (CID 130485475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).