3-(2-ethylhexyl)naphthalene-1,2-dicarbonitrile

C20H22N2 — CID 139677245

IUPAC3-(2-ethylhexyl)naphthalene-1,2-dicarbonitrile
SMILESCCCCC(CC)Cc1cc2ccccc2c(C#N)c1C#N
InChIInChI=1S/C20H22N2/c1-3-5-8-15(4-2)11-17-12-16-9-6-7-10-18(16)20(14-22)19(17)13-21/h6-7,9-10,12,15H,3-5,8,11H2,1-2H3
InChIKeyZRZMVVZMQFZGEB-UHFFFAOYSA-N
MW290.41 g/mol
LogP5.34
Rot. Bonds6

About 3-(2-ethylhexyl)naphthalene-1,2-dicarbonitrile

3-(2-ethylhexyl)naphthalene-1,2-dicarbonitrile (PubChem CID 139677245) has the molecular formula C20H22N2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 3-(2-ethylhexyl)naphthalene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-(2-ethylhexyl)naphthalene-1,2-dicarbonitrile
PubChem CID139677245
Molecular FormulaC20H22N2
Molecular Weight290.41 g/mol
Exact Mass290.18
IUPAC Name3-(2-ethylhexyl)naphthalene-1,2-dicarbonitrile
SMILESCCCCC(CC)Cc1cc2ccccc2c(C#N)c1C#N
InChIInChI=1S/C20H22N2/c1-3-5-8-15(4-2)11-17-12-16-9-6-7-10-18(16)20(14-22)19(17)13-21/h6-7,9-10,12,15H,3-5,8,11H2,1-2H3
InChIKeyZRZMVVZMQFZGEB-UHFFFAOYSA-N
XLogP5.34
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.41
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylhexyl)naphthalene-1,2-dicarbonitrile?
The IUPAC name of 3-(2-ethylhexyl)naphthalene-1,2-dicarbonitrile (CID 139677245) is 3-(2-ethylhexyl)naphthalene-1,2-dicarbonitrile.
What is the SMILES notation for 3-(2-ethylhexyl)naphthalene-1,2-dicarbonitrile?
The canonical SMILES for 3-(2-ethylhexyl)naphthalene-1,2-dicarbonitrile is CCCCC(CC)Cc1cc2ccccc2c(C#N)c1C#N.
What is the InChIKey of 3-(2-ethylhexyl)naphthalene-1,2-dicarbonitrile?
The InChIKey is ZRZMVVZMQFZGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2/c1-3-5-8-15(4-2)11-17-12-16-9-6-7-10-18(16)20(14-22)19(17)13-21/h6-7,9-10,12,15H,3-5,8,11H2,1-2H3.
What are the key properties of 3-(2-ethylhexyl)naphthalene-1,2-dicarbonitrile?
3-(2-ethylhexyl)naphthalene-1,2-dicarbonitrile has a molecular weight of 290.41 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylhexyl)naphthalene-1,2-dicarbonitrile is sourced from PubChem (CID 139677245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).