3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzene-1,2-dicarbonitrile

C18H20N2O — CID 59874133

IUPAC3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzene-1,2-dicarbonitrile
SMILESCC1(C)C2CCC1(C)C(Oc1cccc(C#N)c1C#N)C2
InChIInChI=1S/C18H20N2O/c1-17(2)13-7-8-18(17,3)16(9-13)21-15-6-4-5-12(10-19)14(15)11-20/h4-6,13,16H,7-9H2,1-3H3
InChIKeyQWXPKHSLPJPENL-UHFFFAOYSA-N
MW280.37 g/mol
LogP4.02
Rot. Bonds2

About 3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzene-1,2-dicarbonitrile

3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzene-1,2-dicarbonitrile (PubChem CID 59874133) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzene-1,2-dicarbonitrile
PubChem CID59874133
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzene-1,2-dicarbonitrile
SMILESCC1(C)C2CCC1(C)C(Oc1cccc(C#N)c1C#N)C2
InChIInChI=1S/C18H20N2O/c1-17(2)13-7-8-18(17,3)16(9-13)21-15-6-4-5-12(10-19)14(15)11-20/h4-6,13,16H,7-9H2,1-3H3
InChIKeyQWXPKHSLPJPENL-UHFFFAOYSA-N
XLogP4.02
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzene-1,2-dicarbonitrile?
The IUPAC name of 3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzene-1,2-dicarbonitrile (CID 59874133) is 3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzene-1,2-dicarbonitrile?
The canonical SMILES for 3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzene-1,2-dicarbonitrile is CC1(C)C2CCC1(C)C(Oc1cccc(C#N)c1C#N)C2.
What is the InChIKey of 3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzene-1,2-dicarbonitrile?
The InChIKey is QWXPKHSLPJPENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-17(2)13-7-8-18(17,3)16(9-13)21-15-6-4-5-12(10-19)14(15)11-20/h4-6,13,16H,7-9H2,1-3H3.
What are the key properties of 3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzene-1,2-dicarbonitrile?
3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzene-1,2-dicarbonitrile has a molecular weight of 280.37 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 59874133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).