3-(4-hydroxy-1-propylazepan-4-yl)oxane-3-carbonitrile

C15H26N2O2 — CID 103715854

IUPAC3-(4-hydroxy-1-propylazepan-4-yl)oxane-3-carbonitrile
SMILESCCCN1CCCC(O)(C2(C#N)CCCOC2)CC1
InChIInChI=1S/C15H26N2O2/c1-2-8-17-9-3-6-15(18,7-10-17)14(12-16)5-4-11-19-13-14/h18H,2-11,13H2,1H3
InChIKeyUUMRXTUBOUCSBE-UHFFFAOYSA-N
MW266.38 g/mol
LogP1.93
Rot. Bonds3

About 3-(4-hydroxy-1-propylazepan-4-yl)oxane-3-carbonitrile

3-(4-hydroxy-1-propylazepan-4-yl)oxane-3-carbonitrile (PubChem CID 103715854) has the molecular formula C15H26N2O2 and a molecular weight of 266.38 g/mol. Its IUPAC name is 3-(4-hydroxy-1-propylazepan-4-yl)oxane-3-carbonitrile.

Molecular Properties

Compound Name3-(4-hydroxy-1-propylazepan-4-yl)oxane-3-carbonitrile
PubChem CID103715854
Molecular FormulaC15H26N2O2
Molecular Weight266.38 g/mol
Exact Mass266.20
IUPAC Name3-(4-hydroxy-1-propylazepan-4-yl)oxane-3-carbonitrile
SMILESCCCN1CCCC(O)(C2(C#N)CCCOC2)CC1
InChIInChI=1S/C15H26N2O2/c1-2-8-17-9-3-6-15(18,7-10-17)14(12-16)5-4-11-19-13-14/h18H,2-11,13H2,1H3
InChIKeyUUMRXTUBOUCSBE-UHFFFAOYSA-N
XLogP1.93
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-1-propylazepan-4-yl)oxane-3-carbonitrile?
The IUPAC name of 3-(4-hydroxy-1-propylazepan-4-yl)oxane-3-carbonitrile (CID 103715854) is 3-(4-hydroxy-1-propylazepan-4-yl)oxane-3-carbonitrile.
What is the SMILES notation for 3-(4-hydroxy-1-propylazepan-4-yl)oxane-3-carbonitrile?
The canonical SMILES for 3-(4-hydroxy-1-propylazepan-4-yl)oxane-3-carbonitrile is CCCN1CCCC(O)(C2(C#N)CCCOC2)CC1.
What is the InChIKey of 3-(4-hydroxy-1-propylazepan-4-yl)oxane-3-carbonitrile?
The InChIKey is UUMRXTUBOUCSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2/c1-2-8-17-9-3-6-15(18,7-10-17)14(12-16)5-4-11-19-13-14/h18H,2-11,13H2,1H3.
What are the key properties of 3-(4-hydroxy-1-propylazepan-4-yl)oxane-3-carbonitrile?
3-(4-hydroxy-1-propylazepan-4-yl)oxane-3-carbonitrile has a molecular weight of 266.38 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-1-propylazepan-4-yl)oxane-3-carbonitrile is sourced from PubChem (CID 103715854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).