4-chloro-1-(oxolan-3-yl)azepane

C10H18ClNO — CID 130891419

IUPAC4-chloro-1-(oxolan-3-yl)azepane
SMILESClC1CCCN(C2CCOC2)CC1
InChIInChI=1S/C10H18ClNO/c11-9-2-1-5-12(6-3-9)10-4-7-13-8-10/h9-10H,1-8H2
InChIKeyXJDKLMPPEIJUTG-UHFFFAOYSA-N
MW203.71 g/mol
LogP1.87
Rot. Bonds1

About 4-chloro-1-(oxolan-3-yl)azepane

4-chloro-1-(oxolan-3-yl)azepane (PubChem CID 130891419) has the molecular formula C10H18ClNO and a molecular weight of 203.71 g/mol. Its IUPAC name is 4-chloro-1-(oxolan-3-yl)azepane.

Molecular Properties

Compound Name4-chloro-1-(oxolan-3-yl)azepane
PubChem CID130891419
Molecular FormulaC10H18ClNO
Molecular Weight203.71 g/mol
Exact Mass203.11
IUPAC Name4-chloro-1-(oxolan-3-yl)azepane
SMILESClC1CCCN(C2CCOC2)CC1
InChIInChI=1S/C10H18ClNO/c11-9-2-1-5-12(6-3-9)10-4-7-13-8-10/h9-10H,1-8H2
InChIKeyXJDKLMPPEIJUTG-UHFFFAOYSA-N
XLogP1.87
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.71
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-chloro-1-(oxolan-3-yl)azepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(12R,23R)-14,21-dioxa-1,8-diazatricyclo[21.3.0.08,12]hexacosane
CID 141070274
1,3,4,5,7,8,9,9a-octahydropyrrolo[2,1-c][1,4]oxazepine
CID 122672073
2-(oxolan-3-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 115826067
1-(oxolan-3-yl)piperidine-3-carboxylic acid
CID 63557363
1-(oxolan-3-yl)piperidin-4-amine
CID 63333556
1-methyl-4-(oxolan-3-yl)-1,4-diazepane
CID 143294368
4-methyl-1-(oxolan-3-yl)-1,5-diazocane
CID 80716222
methyl 1-(oxolan-3-yl)piperidine-3-carboxylate
CID 115536991
1-(oxolan-3-yl)-4-pyrrolidin-1-ylsulfonyl-1,4-diazepane
CID 131901038
ethyl 1-[(3R)-oxolan-3-yl]piperidine-4-carboxylate
CID 95355404
4-methyl-1-(oxan-4-yl)azepane
CID 77147809
(4R)-4-methyl-1-(oxan-4-yl)azepane
CID 66580615

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(oxolan-3-yl)azepane?
The IUPAC name of 4-chloro-1-(oxolan-3-yl)azepane (CID 130891419) is 4-chloro-1-(oxolan-3-yl)azepane.
What is the SMILES notation for 4-chloro-1-(oxolan-3-yl)azepane?
The canonical SMILES for 4-chloro-1-(oxolan-3-yl)azepane is ClC1CCCN(C2CCOC2)CC1.
What is the InChIKey of 4-chloro-1-(oxolan-3-yl)azepane?
The InChIKey is XJDKLMPPEIJUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClNO/c11-9-2-1-5-12(6-3-9)10-4-7-13-8-10/h9-10H,1-8H2.
What are the key properties of 4-chloro-1-(oxolan-3-yl)azepane?
4-chloro-1-(oxolan-3-yl)azepane has a molecular weight of 203.71 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(oxolan-3-yl)azepane is sourced from PubChem (CID 130891419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).