9-(3-fluorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodec-2-ene-7,8,8-tricarbonitrile

C19H13FN4O2 — CID 142765444

IUPAC9-(3-fluorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodec-2-ene-7,8,8-tricarbonitrile
SMILES[H]/N=C1/OC23C=CCCC2C1(C#N)C(C#N)(C#N)C(c1cccc(F)c1)O3
InChIInChI=1S/C19H13FN4O2/c20-13-5-3-4-12(8-13)15-17(9-21,10-22)18(11-23)14-6-1-2-7-19(14,25-15)26-16(18)24/h2-5,7-8,14-15,24H,1,6H2/b24-16+
InChIKeyHYTCFPURYCAYHK-LFVJCYFKSA-N
MW348.34 g/mol
LogP3.11
Rot. Bonds1

About 9-(3-fluorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodec-2-ene-7,8,8-tricarbonitrile

9-(3-fluorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodec-2-ene-7,8,8-tricarbonitrile (PubChem CID 142765444) has the molecular formula C19H13FN4O2 and a molecular weight of 348.34 g/mol. Its IUPAC name is 9-(3-fluorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodec-2-ene-7,8,8-tricarbonitrile.

Molecular Properties

Compound Name9-(3-fluorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodec-2-ene-7,8,8-tricarbonitrile
PubChem CID142765444
Molecular FormulaC19H13FN4O2
Molecular Weight348.34 g/mol
Exact Mass348.10
IUPAC Name9-(3-fluorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodec-2-ene-7,8,8-tricarbonitrile
SMILES[H]/N=C1/OC23C=CCCC2C1(C#N)C(C#N)(C#N)C(c1cccc(F)c1)O3
InChIInChI=1S/C19H13FN4O2/c20-13-5-3-4-12(8-13)15-17(9-21,10-22)18(11-23)14-6-1-2-7-19(14,25-15)26-16(18)24/h2-5,7-8,14-15,24H,1,6H2/b24-16+
InChIKeyHYTCFPURYCAYHK-LFVJCYFKSA-N
XLogP3.11
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.34
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(3-fluorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodec-2-ene-7,8,8-tricarbonitrile?
The IUPAC name of 9-(3-fluorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodec-2-ene-7,8,8-tricarbonitrile (CID 142765444) is 9-(3-fluorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodec-2-ene-7,8,8-tricarbonitrile.
What is the SMILES notation for 9-(3-fluorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodec-2-ene-7,8,8-tricarbonitrile?
The canonical SMILES for 9-(3-fluorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodec-2-ene-7,8,8-tricarbonitrile is [H]/N=C1/OC23C=CCCC2C1(C#N)C(C#N)(C#N)C(c1cccc(F)c1)O3.
What is the InChIKey of 9-(3-fluorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodec-2-ene-7,8,8-tricarbonitrile?
The InChIKey is HYTCFPURYCAYHK-LFVJCYFKSA-N. The full InChI is InChI=1S/C19H13FN4O2/c20-13-5-3-4-12(8-13)15-17(9-21,10-22)18(11-23)14-6-1-2-7-19(14,25-15)26-16(18)24/h2-5,7-8,14-15,24H,1,6H2/b24-16+.
What are the key properties of 9-(3-fluorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodec-2-ene-7,8,8-tricarbonitrile?
9-(3-fluorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodec-2-ene-7,8,8-tricarbonitrile has a molecular weight of 348.34 g/mol, XLogP of 3.11, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-fluorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodec-2-ene-7,8,8-tricarbonitrile is sourced from PubChem (CID 142765444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).