1-(naphthalen-1-ylmethyl)cyclooctane-1-carbonitrile

C20H23N — CID 80610057

IUPAC1-(naphthalen-1-ylmethyl)cyclooctane-1-carbonitrile
SMILESN#CC1(Cc2cccc3ccccc23)CCCCCCC1
InChIInChI=1S/C20H23N/c21-16-20(13-6-2-1-3-7-14-20)15-18-11-8-10-17-9-4-5-12-19(17)18/h4-5,8-12H,1-3,6-7,13-15H2
InChIKeyFSYHXUHPDIYXGR-UHFFFAOYSA-N
MW277.41 g/mol
LogP5.64
Rot. Bonds2

About 1-(naphthalen-1-ylmethyl)cyclooctane-1-carbonitrile

1-(naphthalen-1-ylmethyl)cyclooctane-1-carbonitrile (PubChem CID 80610057) has the molecular formula C20H23N and a molecular weight of 277.41 g/mol. Its IUPAC name is 1-(naphthalen-1-ylmethyl)cyclooctane-1-carbonitrile.

Molecular Properties

Compound Name1-(naphthalen-1-ylmethyl)cyclooctane-1-carbonitrile
PubChem CID80610057
Molecular FormulaC20H23N
Molecular Weight277.41 g/mol
Exact Mass277.18
IUPAC Name1-(naphthalen-1-ylmethyl)cyclooctane-1-carbonitrile
SMILESN#CC1(Cc2cccc3ccccc23)CCCCCCC1
InChIInChI=1S/C20H23N/c21-16-20(13-6-2-1-3-7-14-20)15-18-11-8-10-17-9-4-5-12-19(17)18/h4-5,8-12H,1-3,6-7,13-15H2
InChIKeyFSYHXUHPDIYXGR-UHFFFAOYSA-N
XLogP5.64
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.41
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(naphthalen-1-ylmethyl)cyclooctane-1-carbonitrile?
The IUPAC name of 1-(naphthalen-1-ylmethyl)cyclooctane-1-carbonitrile (CID 80610057) is 1-(naphthalen-1-ylmethyl)cyclooctane-1-carbonitrile.
What is the SMILES notation for 1-(naphthalen-1-ylmethyl)cyclooctane-1-carbonitrile?
The canonical SMILES for 1-(naphthalen-1-ylmethyl)cyclooctane-1-carbonitrile is N#CC1(Cc2cccc3ccccc23)CCCCCCC1.
What is the InChIKey of 1-(naphthalen-1-ylmethyl)cyclooctane-1-carbonitrile?
The InChIKey is FSYHXUHPDIYXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N/c21-16-20(13-6-2-1-3-7-14-20)15-18-11-8-10-17-9-4-5-12-19(17)18/h4-5,8-12H,1-3,6-7,13-15H2.
What are the key properties of 1-(naphthalen-1-ylmethyl)cyclooctane-1-carbonitrile?
1-(naphthalen-1-ylmethyl)cyclooctane-1-carbonitrile has a molecular weight of 277.41 g/mol, XLogP of 5.64, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(naphthalen-1-ylmethyl)cyclooctane-1-carbonitrile is sourced from PubChem (CID 80610057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).