(2S)-2-hydroxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-9-carbonitrile

C16H11NO — CID 129391328

IUPAC(2S)-2-hydroxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-9-carbonitrile
SMILESN#CC1=Cc2ccccc2[C@H](O)c2ccccc21
InChIInChI=1S/C16H11NO/c17-10-12-9-11-5-1-2-7-14(11)16(18)15-8-4-3-6-13(12)15/h1-9,16,18H/t16-/m0/s1
InChIKeyZECPMDJMKXSXIF-INIZCTEOSA-N
MW233.27 g/mol
LogP3.15
Rot. Bonds

About (2S)-2-hydroxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-9-carbonitrile

(2S)-2-hydroxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-9-carbonitrile (PubChem CID 129391328) has the molecular formula C16H11NO and a molecular weight of 233.27 g/mol. Its IUPAC name is (2S)-2-hydroxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-9-carbonitrile.

Molecular Properties

Compound Name(2S)-2-hydroxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-9-carbonitrile
PubChem CID129391328
Molecular FormulaC16H11NO
Molecular Weight233.27 g/mol
Exact Mass233.08
IUPAC Name(2S)-2-hydroxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-9-carbonitrile
SMILESN#CC1=Cc2ccccc2[C@H](O)c2ccccc21
InChIInChI=1S/C16H11NO/c17-10-12-9-11-5-1-2-7-14(11)16(18)15-8-4-3-6-13(12)15/h1-9,16,18H/t16-/m0/s1
InChIKeyZECPMDJMKXSXIF-INIZCTEOSA-N
XLogP3.15
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-2-hydroxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-9-carbonitrile 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 (2S)-2-hydroxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-9-carbonitrile?
The IUPAC name of (2S)-2-hydroxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-9-carbonitrile (CID 129391328) is (2S)-2-hydroxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-9-carbonitrile.
What is the SMILES notation for (2S)-2-hydroxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-9-carbonitrile?
The canonical SMILES for (2S)-2-hydroxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-9-carbonitrile is N#CC1=Cc2ccccc2[C@H](O)c2ccccc21.
What is the InChIKey of (2S)-2-hydroxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-9-carbonitrile?
The InChIKey is ZECPMDJMKXSXIF-INIZCTEOSA-N. The full InChI is InChI=1S/C16H11NO/c17-10-12-9-11-5-1-2-7-14(11)16(18)15-8-4-3-6-13(12)15/h1-9,16,18H/t16-/m0/s1.
What are the key properties of (2S)-2-hydroxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-9-carbonitrile?
(2S)-2-hydroxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-9-carbonitrile has a molecular weight of 233.27 g/mol, XLogP of 3.15, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-9-carbonitrile is sourced from PubChem (CID 129391328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).