3-chloro-1,4-oxazepane

C5H10ClNO — CID 90165032

IUPAC3-chloro-1,4-oxazepane
SMILESClC1COCCCN1
InChIInChI=1S/C5H10ClNO/c6-5-4-8-3-1-2-7-5/h5,7H,1-4H2
InChIKeyDJMOIKABYCSOOY-UHFFFAOYSA-N
MW135.59 g/mol
LogP0.56
Rot. Bonds

About 3-chloro-1,4-oxazepane

3-chloro-1,4-oxazepane (PubChem CID 90165032) has the molecular formula C5H10ClNO and a molecular weight of 135.59 g/mol. Its IUPAC name is 3-chloro-1,4-oxazepane.

Molecular Properties

Compound Name3-chloro-1,4-oxazepane
PubChem CID90165032
Molecular FormulaC5H10ClNO
Molecular Weight135.59 g/mol
Exact Mass135.05
IUPAC Name3-chloro-1,4-oxazepane
SMILESClC1COCCCN1
InChIInChI=1S/C5H10ClNO/c6-5-4-8-3-1-2-7-5/h5,7H,1-4H2
InChIKeyDJMOIKABYCSOOY-UHFFFAOYSA-N
XLogP0.56
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.59
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-methyl-1,4-oxazepane
CID 55298772
3-(trifluoromethyl)-1,4-oxazepane
CID 82597850
3-propan-2-yl-1,4-oxazepane
CID 82354623
3-(2-chlorophenyl)-1,4-oxazepane
CID 131296603
3,4,5,5a,6,8,9,9a-octahydro-2H-pyrano[4,3-b][1,4]oxazepine
CID 43608951
ethane;2-methyl-1,3-oxazinane
CID 142204498
(4aS,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-pyrano[4,3-b]pyridine
CID 92794225
(3S)-3-[(3S)-morpholin-3-yl]morpholine
CID 11693975
N-[4-chloro-3-[(3R)-1,4-oxazepan-3-yl]phenyl]acetamide
CID 175704077
2-(oxolan-3-ylmethyl)-1,3-oxazinane
CID 117225885
oxan-3-amine
CID 5200320
(3S)-3-(trifluoromethyl)morpholine
CID 52810917

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1,4-oxazepane?
The IUPAC name of 3-chloro-1,4-oxazepane (CID 90165032) is 3-chloro-1,4-oxazepane.
What is the SMILES notation for 3-chloro-1,4-oxazepane?
The canonical SMILES for 3-chloro-1,4-oxazepane is ClC1COCCCN1.
What is the InChIKey of 3-chloro-1,4-oxazepane?
The InChIKey is DJMOIKABYCSOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10ClNO/c6-5-4-8-3-1-2-7-5/h5,7H,1-4H2.
What are the key properties of 3-chloro-1,4-oxazepane?
3-chloro-1,4-oxazepane has a molecular weight of 135.59 g/mol, XLogP of 0.56, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1,4-oxazepane is sourced from PubChem (CID 90165032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).