2-hydroxy-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile

C21H14N2O — CID 10018269

IUPAC2-hydroxy-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile
SMILESN#Cc1cccc2c1C=Cc1ncc(-c3ccccc3)cc1C2O
InChIInChI=1S/C21H14N2O/c22-12-15-7-4-8-18-17(15)9-10-20-19(21(18)24)11-16(13-23-20)14-5-2-1-3-6-14/h1-11,13,21,24H
InChIKeyOXFOFNYOKZJKMZ-UHFFFAOYSA-N
MW310.36 g/mol
LogP4.19
Rot. Bonds1

About 2-hydroxy-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile

2-hydroxy-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile (PubChem CID 10018269) has the molecular formula C21H14N2O and a molecular weight of 310.36 g/mol. Its IUPAC name is 2-hydroxy-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile.

Molecular Properties

Compound Name2-hydroxy-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile
PubChem CID10018269
Molecular FormulaC21H14N2O
Molecular Weight310.36 g/mol
Exact Mass310.11
IUPAC Name2-hydroxy-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile
SMILESN#Cc1cccc2c1C=Cc1ncc(-c3ccccc3)cc1C2O
InChIInChI=1S/C21H14N2O/c22-12-15-7-4-8-18-17(15)9-10-20-19(21(18)24)11-16(13-23-20)14-5-2-1-3-6-14/h1-11,13,21,24H
InChIKeyOXFOFNYOKZJKMZ-UHFFFAOYSA-N
XLogP4.19
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile?
The IUPAC name of 2-hydroxy-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile (CID 10018269) is 2-hydroxy-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile.
What is the SMILES notation for 2-hydroxy-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile?
The canonical SMILES for 2-hydroxy-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile is N#Cc1cccc2c1C=Cc1ncc(-c3ccccc3)cc1C2O.
What is the InChIKey of 2-hydroxy-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile?
The InChIKey is OXFOFNYOKZJKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O/c22-12-15-7-4-8-18-17(15)9-10-20-19(21(18)24)11-16(13-23-20)14-5-2-1-3-6-14/h1-11,13,21,24H.
What are the key properties of 2-hydroxy-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile?
2-hydroxy-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile has a molecular weight of 310.36 g/mol, XLogP of 4.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile is sourced from PubChem (CID 10018269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).