3-[2-(2-bicyclo[2.2.0]hexa-1(4),2,5-trienyloxy)ethyl]benzonitrile

C15H11NO — CID 20980555

IUPAC3-[2-(2-bicyclo[2.2.0]hexa-1(4),2,5-trienyloxy)ethyl]benzonitrile
SMILESN#Cc1cccc(CCOc2cc3ccc2=3)c1
InChIInChI=1S/C15H11NO/c16-10-12-3-1-2-11(8-12)6-7-17-15-9-13-4-5-14(13)15/h1-5,8-9H,6-7H2
InChIKeyDDZBCMBLXDFKOT-UHFFFAOYSA-N
MW221.26 g/mol
LogP2.78
Rot. Bonds4

About 3-[2-(2-bicyclo[2.2.0]hexa-1(4),2,5-trienyloxy)ethyl]benzonitrile

3-[2-(2-bicyclo[2.2.0]hexa-1(4),2,5-trienyloxy)ethyl]benzonitrile (PubChem CID 20980555) has the molecular formula C15H11NO and a molecular weight of 221.26 g/mol. Its IUPAC name is 3-[2-(2-bicyclo[2.2.0]hexa-1(4),2,5-trienyloxy)ethyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(2-bicyclo[2.2.0]hexa-1(4),2,5-trienyloxy)ethyl]benzonitrile
PubChem CID20980555
Molecular FormulaC15H11NO
Molecular Weight221.26 g/mol
Exact Mass221.08
IUPAC Name3-[2-(2-bicyclo[2.2.0]hexa-1(4),2,5-trienyloxy)ethyl]benzonitrile
SMILESN#Cc1cccc(CCOc2cc3ccc2=3)c1
InChIInChI=1S/C15H11NO/c16-10-12-3-1-2-11(8-12)6-7-17-15-9-13-4-5-14(13)15/h1-5,8-9H,6-7H2
InChIKeyDDZBCMBLXDFKOT-UHFFFAOYSA-N
XLogP2.78
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-[2-(2-bicyclo[2.2.0]hexa-1(4),2,5-trienyloxy)ethyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(2-bicyclo[2.2.0]hexa-1(4),2,5-trienyloxy)ethyl]benzonitrile;5-(methoxymethyl)-1,3-oxazolidin-2-one
CID 20980554
3-propylbenzonitrile
CID 18415311
3-(2-hydroxyethyl)benzonitrile
CID 14926727
3-chloro-4-(2-phenylethoxy)benzonitrile
CID 60667396
3-[2-(3-cyanophenyl)ethoxy]-5-N-ethyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide
CID 174173731
3-but-3-ynylbenzonitrile
CID 54192305
3-[2-(4-hydroxyphenyl)ethyl]benzonitrile
CID 46195954
3-[2-(4-bromophenyl)ethyl]benzonitrile
CID 71384938
3-(phosphanylmethyl)benzonitrile
CID 143041927
3-[[2-(2-aminophenoxy)ethyl-methylamino]methyl]benzonitrile
CID 62971110
3-[3-(3-aminophenyl)propoxy]-4-methylbenzonitrile
CID 107658274
3-[amino(dideuterio)methyl]benzonitrile
CID 175940436

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-bicyclo[2.2.0]hexa-1(4),2,5-trienyloxy)ethyl]benzonitrile?
The IUPAC name of 3-[2-(2-bicyclo[2.2.0]hexa-1(4),2,5-trienyloxy)ethyl]benzonitrile (CID 20980555) is 3-[2-(2-bicyclo[2.2.0]hexa-1(4),2,5-trienyloxy)ethyl]benzonitrile.
What is the SMILES notation for 3-[2-(2-bicyclo[2.2.0]hexa-1(4),2,5-trienyloxy)ethyl]benzonitrile?
The canonical SMILES for 3-[2-(2-bicyclo[2.2.0]hexa-1(4),2,5-trienyloxy)ethyl]benzonitrile is N#Cc1cccc(CCOc2cc3ccc2=3)c1.
What is the InChIKey of 3-[2-(2-bicyclo[2.2.0]hexa-1(4),2,5-trienyloxy)ethyl]benzonitrile?
The InChIKey is DDZBCMBLXDFKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO/c16-10-12-3-1-2-11(8-12)6-7-17-15-9-13-4-5-14(13)15/h1-5,8-9H,6-7H2.
What are the key properties of 3-[2-(2-bicyclo[2.2.0]hexa-1(4),2,5-trienyloxy)ethyl]benzonitrile?
3-[2-(2-bicyclo[2.2.0]hexa-1(4),2,5-trienyloxy)ethyl]benzonitrile has a molecular weight of 221.26 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-bicyclo[2.2.0]hexa-1(4),2,5-trienyloxy)ethyl]benzonitrile is sourced from PubChem (CID 20980555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).