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

C22H16N2O — CID 45485419

IUPAC2-hydroxy-5-(4-methylphenyl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile
SMILESCc1ccc(-c2cnc3c(c2)C(O)c2cccc(C#N)c2C=C3)cc1
InChIInChI=1S/C22H16N2O/c1-14-5-7-15(8-6-14)17-11-20-21(24-13-17)10-9-18-16(12-23)3-2-4-19(18)22(20)25/h2-11,13,22,25H,1H3
InChIKeyAMIWXMAZVBWTKP-UHFFFAOYSA-N
MW324.38 g/mol
LogP4.49
Rot. Bonds1

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

2-hydroxy-5-(4-methylphenyl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile (PubChem CID 45485419) has the molecular formula C22H16N2O and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-hydroxy-5-(4-methylphenyl)-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-(4-methylphenyl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile
PubChem CID45485419
Molecular FormulaC22H16N2O
Molecular Weight324.38 g/mol
Exact Mass324.13
IUPAC Name2-hydroxy-5-(4-methylphenyl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile
SMILESCc1ccc(-c2cnc3c(c2)C(O)c2cccc(C#N)c2C=C3)cc1
InChIInChI=1S/C22H16N2O/c1-14-5-7-15(8-6-14)17-11-20-21(24-13-17)10-9-18-16(12-23)3-2-4-19(18)22(20)25/h2-11,13,22,25H,1H3
InChIKeyAMIWXMAZVBWTKP-UHFFFAOYSA-N
XLogP4.49
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-(4-methylphenyl)-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-(4-methylphenyl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile (CID 45485419) is 2-hydroxy-5-(4-methylphenyl)-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-(4-methylphenyl)-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-(4-methylphenyl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile is Cc1ccc(-c2cnc3c(c2)C(O)c2cccc(C#N)c2C=C3)cc1.
What is the InChIKey of 2-hydroxy-5-(4-methylphenyl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile?
The InChIKey is AMIWXMAZVBWTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O/c1-14-5-7-15(8-6-14)17-11-20-21(24-13-17)10-9-18-16(12-23)3-2-4-19(18)22(20)25/h2-11,13,22,25H,1H3.
What are the key properties of 2-hydroxy-5-(4-methylphenyl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile?
2-hydroxy-5-(4-methylphenyl)-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 324.38 g/mol, XLogP of 4.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-(4-methylphenyl)-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 45485419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).