3-(1-adamantyloxymethyl)benzene-1,2,4,5-tetracarbonitrile

C21H18N4O — CID 10688672

IUPAC3-(1-adamantyloxymethyl)benzene-1,2,4,5-tetracarbonitrile
SMILESN#Cc1cc(C#N)c(C#N)c(COC23CC4CC(CC(C4)C2)C3)c1C#N
InChIInChI=1S/C21H18N4O/c22-8-16-4-17(9-23)19(11-25)20(18(16)10-24)12-26-21-5-13-1-14(6-21)3-15(2-13)7-21/h4,13-15H,1-3,5-7,12H2
InChIKeyYMLNNAXXAKYWPJ-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.66
Rot. Bonds3

About 3-(1-adamantyloxymethyl)benzene-1,2,4,5-tetracarbonitrile

3-(1-adamantyloxymethyl)benzene-1,2,4,5-tetracarbonitrile (PubChem CID 10688672) has the molecular formula C21H18N4O and a molecular weight of 342.40 g/mol. Its IUPAC name is 3-(1-adamantyloxymethyl)benzene-1,2,4,5-tetracarbonitrile.

Molecular Properties

Compound Name3-(1-adamantyloxymethyl)benzene-1,2,4,5-tetracarbonitrile
PubChem CID10688672
Molecular FormulaC21H18N4O
Molecular Weight342.40 g/mol
Exact Mass342.15
IUPAC Name3-(1-adamantyloxymethyl)benzene-1,2,4,5-tetracarbonitrile
SMILESN#Cc1cc(C#N)c(C#N)c(COC23CC4CC(CC(C4)C2)C3)c1C#N
InChIInChI=1S/C21H18N4O/c22-8-16-4-17(9-23)19(11-25)20(18(16)10-24)12-26-21-5-13-1-14(6-21)3-15(2-13)7-21/h4,13-15H,1-3,5-7,12H2
InChIKeyYMLNNAXXAKYWPJ-UHFFFAOYSA-N
XLogP3.66
TPSA104.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyloxymethyl)benzene-1,2,4,5-tetracarbonitrile?
The IUPAC name of 3-(1-adamantyloxymethyl)benzene-1,2,4,5-tetracarbonitrile (CID 10688672) is 3-(1-adamantyloxymethyl)benzene-1,2,4,5-tetracarbonitrile.
What is the SMILES notation for 3-(1-adamantyloxymethyl)benzene-1,2,4,5-tetracarbonitrile?
The canonical SMILES for 3-(1-adamantyloxymethyl)benzene-1,2,4,5-tetracarbonitrile is N#Cc1cc(C#N)c(C#N)c(COC23CC4CC(CC(C4)C2)C3)c1C#N.
What is the InChIKey of 3-(1-adamantyloxymethyl)benzene-1,2,4,5-tetracarbonitrile?
The InChIKey is YMLNNAXXAKYWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O/c22-8-16-4-17(9-23)19(11-25)20(18(16)10-24)12-26-21-5-13-1-14(6-21)3-15(2-13)7-21/h4,13-15H,1-3,5-7,12H2.
What are the key properties of 3-(1-adamantyloxymethyl)benzene-1,2,4,5-tetracarbonitrile?
3-(1-adamantyloxymethyl)benzene-1,2,4,5-tetracarbonitrile has a molecular weight of 342.40 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyloxymethyl)benzene-1,2,4,5-tetracarbonitrile is sourced from PubChem (CID 10688672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).