3-(4-hydroxyoxepan-4-yl)oxane-3-carbonitrile

C12H19NO3 — CID 103715856

IUPAC3-(4-hydroxyoxepan-4-yl)oxane-3-carbonitrile
SMILESN#CC1(C2(O)CCCOCC2)CCCOC1
InChIInChI=1S/C12H19NO3/c13-9-11(3-1-7-16-10-11)12(14)4-2-6-15-8-5-12/h14H,1-8,10H2
InChIKeyZPTIIFXVDSAYBS-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.24
Rot. Bonds1

About 3-(4-hydroxyoxepan-4-yl)oxane-3-carbonitrile

3-(4-hydroxyoxepan-4-yl)oxane-3-carbonitrile (PubChem CID 103715856) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 3-(4-hydroxyoxepan-4-yl)oxane-3-carbonitrile.

Molecular Properties

Compound Name3-(4-hydroxyoxepan-4-yl)oxane-3-carbonitrile
PubChem CID103715856
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name3-(4-hydroxyoxepan-4-yl)oxane-3-carbonitrile
SMILESN#CC1(C2(O)CCCOCC2)CCCOC1
InChIInChI=1S/C12H19NO3/c13-9-11(3-1-7-16-10-11)12(14)4-2-6-15-8-5-12/h14H,1-8,10H2
InChIKeyZPTIIFXVDSAYBS-UHFFFAOYSA-N
XLogP1.24
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(4-hydroxyoxepan-4-yl)oxane-3-carbonitrile 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

3-(3-hydroxyoxan-3-yl)oxane-3-carbonitrile
CID 103715835
3-(3-hydroxyoxan-3-yl)oxolane-3-carbonitrile
CID 79131505
3-(1-hydroxycyclohexyl)oxolane-3-carbonitrile
CID 79118405
1-(3-hydroxyoxan-3-yl)cyclobutane-1-carbonitrile
CID 79133076
1-(3-hydroxyoxan-3-yl)cyclooctane-1-carbonitrile
CID 80603437
4-(3-hydroxyoxolan-3-yl)oxane-4-carbonitrile
CID 79130852
3-(1-ethyl-4-hydroxyazepan-4-yl)oxane-3-carbonitrile
CID 103715853
3-(1-hydroxy-2,2-dimethylcyclopentyl)oxane-3-carbonitrile
CID 103738416
3-(4-hydroxy-1-propylazepan-4-yl)oxane-3-carbonitrile
CID 103715854
1-(4-hydroxyoxepan-4-yl)-4-propylcyclohexane-1-carbonitrile
CID 79128935
3-(1-hydroxy-4-propan-2-ylcyclohexyl)oxolane-3-carbonitrile
CID 79129513
1-(4-hydroxyoxan-4-yl)-4,4-dimethylcyclohexane-1-carbonitrile
CID 79129941

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyoxepan-4-yl)oxane-3-carbonitrile?
The IUPAC name of 3-(4-hydroxyoxepan-4-yl)oxane-3-carbonitrile (CID 103715856) is 3-(4-hydroxyoxepan-4-yl)oxane-3-carbonitrile.
What is the SMILES notation for 3-(4-hydroxyoxepan-4-yl)oxane-3-carbonitrile?
The canonical SMILES for 3-(4-hydroxyoxepan-4-yl)oxane-3-carbonitrile is N#CC1(C2(O)CCCOCC2)CCCOC1.
What is the InChIKey of 3-(4-hydroxyoxepan-4-yl)oxane-3-carbonitrile?
The InChIKey is ZPTIIFXVDSAYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c13-9-11(3-1-7-16-10-11)12(14)4-2-6-15-8-5-12/h14H,1-8,10H2.
What are the key properties of 3-(4-hydroxyoxepan-4-yl)oxane-3-carbonitrile?
3-(4-hydroxyoxepan-4-yl)oxane-3-carbonitrile has a molecular weight of 225.29 g/mol, XLogP of 1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyoxepan-4-yl)oxane-3-carbonitrile is sourced from PubChem (CID 103715856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).