3-amino-2-(3-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)benzaldehyde

C15H11NO — CID 88608681

IUPAC3-amino-2-(3-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)benzaldehyde
SMILESNc1cccc(C=O)c1-c1ccc2c(c1)C=C2
InChIInChI=1S/C15H11NO/c16-14-3-1-2-13(9-17)15(14)12-7-5-10-4-6-11(10)8-12/h1-9H,16H2
InChIKeyARPFJUWCLUBZFA-UHFFFAOYSA-N
MW221.26 g/mol
LogP3.23
Rot. Bonds2

About 3-amino-2-(3-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)benzaldehyde

3-amino-2-(3-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)benzaldehyde (PubChem CID 88608681) has the molecular formula C15H11NO and a molecular weight of 221.26 g/mol. Its IUPAC name is 3-amino-2-(3-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)benzaldehyde.

Molecular Properties

Compound Name3-amino-2-(3-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)benzaldehyde
PubChem CID88608681
Molecular FormulaC15H11NO
Molecular Weight221.26 g/mol
Exact Mass221.08
IUPAC Name3-amino-2-(3-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)benzaldehyde
SMILESNc1cccc(C=O)c1-c1ccc2c(c1)C=C2
InChIInChI=1S/C15H11NO/c16-14-3-1-2-13(9-17)15(14)12-7-5-10-4-6-11(10)8-12/h1-9H,16H2
InChIKeyARPFJUWCLUBZFA-UHFFFAOYSA-N
XLogP3.23
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(3-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)benzaldehyde?
The IUPAC name of 3-amino-2-(3-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)benzaldehyde (CID 88608681) is 3-amino-2-(3-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)benzaldehyde.
What is the SMILES notation for 3-amino-2-(3-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)benzaldehyde?
The canonical SMILES for 3-amino-2-(3-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)benzaldehyde is Nc1cccc(C=O)c1-c1ccc2c(c1)C=C2.
What is the InChIKey of 3-amino-2-(3-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)benzaldehyde?
The InChIKey is ARPFJUWCLUBZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO/c16-14-3-1-2-13(9-17)15(14)12-7-5-10-4-6-11(10)8-12/h1-9H,16H2.
What are the key properties of 3-amino-2-(3-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)benzaldehyde?
3-amino-2-(3-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)benzaldehyde has a molecular weight of 221.26 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(3-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)benzaldehyde is sourced from PubChem (CID 88608681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).