3-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)aniline

C14H13N — CID 139501279

IUPAC3-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)aniline
SMILESNc1cccc(-c2cccc3c2CC3)c1
InChIInChI=1S/C14H13N/c15-12-5-1-4-11(9-12)13-6-2-3-10-7-8-14(10)13/h1-6,9H,7-8,15H2
InChIKeyDJFCOHRNPCFNJK-UHFFFAOYSA-N
MW195.27 g/mol
LogP3.03
Rot. Bonds1

About 3-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)aniline

3-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)aniline (PubChem CID 139501279) has the molecular formula C14H13N and a molecular weight of 195.27 g/mol. Its IUPAC name is 3-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)aniline.

Molecular Properties

Compound Name3-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)aniline
PubChem CID139501279
Molecular FormulaC14H13N
Molecular Weight195.27 g/mol
Exact Mass195.10
IUPAC Name3-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)aniline
SMILESNc1cccc(-c2cccc3c2CC3)c1
InChIInChI=1S/C14H13N/c15-12-5-1-4-11(9-12)13-6-2-3-10-7-8-14(10)13/h1-6,9H,7-8,15H2
InChIKeyDJFCOHRNPCFNJK-UHFFFAOYSA-N
XLogP3.03
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.27
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)aniline?
The IUPAC name of 3-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)aniline (CID 139501279) is 3-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)aniline.
What is the SMILES notation for 3-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)aniline?
The canonical SMILES for 3-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)aniline is Nc1cccc(-c2cccc3c2CC3)c1.
What is the InChIKey of 3-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)aniline?
The InChIKey is DJFCOHRNPCFNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N/c15-12-5-1-4-11(9-12)13-6-2-3-10-7-8-14(10)13/h1-6,9H,7-8,15H2.
What are the key properties of 3-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)aniline?
3-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)aniline has a molecular weight of 195.27 g/mol, XLogP of 3.03, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)aniline is sourced from PubChem (CID 139501279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).