5-(4-methoxyphenyl)-6,7,7-trimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarbonitrile

C19H18N2O — CID 101256361

IUPAC5-(4-methoxyphenyl)-6,7,7-trimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarbonitrile
SMILESCOc1ccc(C2=C(C)C3C(C#N)=C(C#N)C2C3(C)C)cc1
InChIInChI=1S/C19H18N2O/c1-11-16(12-5-7-13(22-4)8-6-12)18-15(10-21)14(9-20)17(11)19(18,2)3/h5-8,17-18H,1-4H3
InChIKeyKOPMPHWWXBEFJH-UHFFFAOYSA-N
MW290.37 g/mol
LogP4.10
Rot. Bonds2

About 5-(4-methoxyphenyl)-6,7,7-trimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarbonitrile

5-(4-methoxyphenyl)-6,7,7-trimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarbonitrile (PubChem CID 101256361) has the molecular formula C19H18N2O and a molecular weight of 290.37 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-6,7,7-trimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarbonitrile.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-6,7,7-trimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarbonitrile
PubChem CID101256361
Molecular FormulaC19H18N2O
Molecular Weight290.37 g/mol
Exact Mass290.14
IUPAC Name5-(4-methoxyphenyl)-6,7,7-trimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarbonitrile
SMILESCOc1ccc(C2=C(C)C3C(C#N)=C(C#N)C2C3(C)C)cc1
InChIInChI=1S/C19H18N2O/c1-11-16(12-5-7-13(22-4)8-6-12)18-15(10-21)14(9-20)17(11)19(18,2)3/h5-8,17-18H,1-4H3
InChIKeyKOPMPHWWXBEFJH-UHFFFAOYSA-N
XLogP4.10
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-(4-methoxyphenyl)-6,7,7-trimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-6,7,7-trimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarbonitrile?
The IUPAC name of 5-(4-methoxyphenyl)-6,7,7-trimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarbonitrile (CID 101256361) is 5-(4-methoxyphenyl)-6,7,7-trimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarbonitrile.
What is the SMILES notation for 5-(4-methoxyphenyl)-6,7,7-trimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarbonitrile?
The canonical SMILES for 5-(4-methoxyphenyl)-6,7,7-trimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarbonitrile is COc1ccc(C2=C(C)C3C(C#N)=C(C#N)C2C3(C)C)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-6,7,7-trimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarbonitrile?
The InChIKey is KOPMPHWWXBEFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O/c1-11-16(12-5-7-13(22-4)8-6-12)18-15(10-21)14(9-20)17(11)19(18,2)3/h5-8,17-18H,1-4H3.
What are the key properties of 5-(4-methoxyphenyl)-6,7,7-trimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarbonitrile?
5-(4-methoxyphenyl)-6,7,7-trimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarbonitrile has a molecular weight of 290.37 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-6,7,7-trimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarbonitrile is sourced from PubChem (CID 101256361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).