2-(2-adamantyloxy)benzonitrile

C17H19NO — CID 117052786

IUPAC2-(2-adamantyloxy)benzonitrile
SMILESN#Cc1ccccc1OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H19NO/c18-10-13-3-1-2-4-16(13)19-17-14-6-11-5-12(8-14)9-15(17)7-11/h1-4,11-12,14-15,17H,5-9H2
InChIKeyXDVCSRMDJNQNHB-UHFFFAOYSA-N
MW253.34 g/mol
LogP3.76
Rot. Bonds2

About 2-(2-adamantyloxy)benzonitrile

2-(2-adamantyloxy)benzonitrile (PubChem CID 117052786) has the molecular formula C17H19NO and a molecular weight of 253.34 g/mol. Its IUPAC name is 2-(2-adamantyloxy)benzonitrile.

Molecular Properties

Compound Name2-(2-adamantyloxy)benzonitrile
PubChem CID117052786
Molecular FormulaC17H19NO
Molecular Weight253.34 g/mol
Exact Mass253.15
IUPAC Name2-(2-adamantyloxy)benzonitrile
SMILESN#Cc1ccccc1OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H19NO/c18-10-13-3-1-2-4-16(13)19-17-14-6-11-5-12(8-14)9-15(17)7-11/h1-4,11-12,14-15,17H,5-9H2
InChIKeyXDVCSRMDJNQNHB-UHFFFAOYSA-N
XLogP3.76
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-adamantyloxy)benzonitrile?
The IUPAC name of 2-(2-adamantyloxy)benzonitrile (CID 117052786) is 2-(2-adamantyloxy)benzonitrile.
What is the SMILES notation for 2-(2-adamantyloxy)benzonitrile?
The canonical SMILES for 2-(2-adamantyloxy)benzonitrile is N#Cc1ccccc1OC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-(2-adamantyloxy)benzonitrile?
The InChIKey is XDVCSRMDJNQNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO/c18-10-13-3-1-2-4-16(13)19-17-14-6-11-5-12(8-14)9-15(17)7-11/h1-4,11-12,14-15,17H,5-9H2.
What are the key properties of 2-(2-adamantyloxy)benzonitrile?
2-(2-adamantyloxy)benzonitrile has a molecular weight of 253.34 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-adamantyloxy)benzonitrile is sourced from PubChem (CID 117052786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).