5-(2,5-dimethoxyphenyl)-2,3,4,4a,5,8-hexahydrobenzo[7]annulene-9,9-dicarbonitrile

C21H22N2O2 — CID 146347272

IUPAC5-(2,5-dimethoxyphenyl)-2,3,4,4a,5,8-hexahydrobenzo[7]annulene-9,9-dicarbonitrile
SMILESCOc1ccc(OC)c(C2C=CCC(C#N)(C#N)C3=CCCCC32)c1
InChIInChI=1S/C21H22N2O2/c1-24-15-9-10-20(25-2)18(12-15)16-7-5-11-21(13-22,14-23)19-8-4-3-6-17(16)19/h5,7-10,12,16-17H,3-4,6,11H2,1-2H3
InChIKeyONILDJMSMWZLIC-UHFFFAOYSA-N
MW334.42 g/mol
LogP4.51
Rot. Bonds3

About 5-(2,5-dimethoxyphenyl)-2,3,4,4a,5,8-hexahydrobenzo[7]annulene-9,9-dicarbonitrile

5-(2,5-dimethoxyphenyl)-2,3,4,4a,5,8-hexahydrobenzo[7]annulene-9,9-dicarbonitrile (PubChem CID 146347272) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 5-(2,5-dimethoxyphenyl)-2,3,4,4a,5,8-hexahydrobenzo[7]annulene-9,9-dicarbonitrile.

Molecular Properties

Compound Name5-(2,5-dimethoxyphenyl)-2,3,4,4a,5,8-hexahydrobenzo[7]annulene-9,9-dicarbonitrile
PubChem CID146347272
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name5-(2,5-dimethoxyphenyl)-2,3,4,4a,5,8-hexahydrobenzo[7]annulene-9,9-dicarbonitrile
SMILESCOc1ccc(OC)c(C2C=CCC(C#N)(C#N)C3=CCCCC32)c1
InChIInChI=1S/C21H22N2O2/c1-24-15-9-10-20(25-2)18(12-15)16-7-5-11-21(13-22,14-23)19-8-4-3-6-17(16)19/h5,7-10,12,16-17H,3-4,6,11H2,1-2H3
InChIKeyONILDJMSMWZLIC-UHFFFAOYSA-N
XLogP4.51
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethoxyphenyl)-2,3,4,4a,5,8-hexahydrobenzo[7]annulene-9,9-dicarbonitrile?
The IUPAC name of 5-(2,5-dimethoxyphenyl)-2,3,4,4a,5,8-hexahydrobenzo[7]annulene-9,9-dicarbonitrile (CID 146347272) is 5-(2,5-dimethoxyphenyl)-2,3,4,4a,5,8-hexahydrobenzo[7]annulene-9,9-dicarbonitrile.
What is the SMILES notation for 5-(2,5-dimethoxyphenyl)-2,3,4,4a,5,8-hexahydrobenzo[7]annulene-9,9-dicarbonitrile?
The canonical SMILES for 5-(2,5-dimethoxyphenyl)-2,3,4,4a,5,8-hexahydrobenzo[7]annulene-9,9-dicarbonitrile is COc1ccc(OC)c(C2C=CCC(C#N)(C#N)C3=CCCCC32)c1.
What is the InChIKey of 5-(2,5-dimethoxyphenyl)-2,3,4,4a,5,8-hexahydrobenzo[7]annulene-9,9-dicarbonitrile?
The InChIKey is ONILDJMSMWZLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-24-15-9-10-20(25-2)18(12-15)16-7-5-11-21(13-22,14-23)19-8-4-3-6-17(16)19/h5,7-10,12,16-17H,3-4,6,11H2,1-2H3.
What are the key properties of 5-(2,5-dimethoxyphenyl)-2,3,4,4a,5,8-hexahydrobenzo[7]annulene-9,9-dicarbonitrile?
5-(2,5-dimethoxyphenyl)-2,3,4,4a,5,8-hexahydrobenzo[7]annulene-9,9-dicarbonitrile has a molecular weight of 334.42 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethoxyphenyl)-2,3,4,4a,5,8-hexahydrobenzo[7]annulene-9,9-dicarbonitrile is sourced from PubChem (CID 146347272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).