7-(3-aminophenyl)bicyclo[4.2.0]octa-1(6),2,4,7-tetraene-3-carbaldehyde

C15H11NO — CID 88608771

IUPAC7-(3-aminophenyl)bicyclo[4.2.0]octa-1(6),2,4,7-tetraene-3-carbaldehyde
SMILESNc1cccc(C2=Cc3cc(C=O)ccc32)c1
InChIInChI=1S/C15H11NO/c16-13-3-1-2-11(7-13)15-8-12-6-10(9-17)4-5-14(12)15/h1-9H,16H2
InChIKeyHZKHYPFMZDULRO-UHFFFAOYSA-N
MW221.26 g/mol
LogP2.98
Rot. Bonds2

About 7-(3-aminophenyl)bicyclo[4.2.0]octa-1(6),2,4,7-tetraene-3-carbaldehyde

7-(3-aminophenyl)bicyclo[4.2.0]octa-1(6),2,4,7-tetraene-3-carbaldehyde (PubChem CID 88608771) has the molecular formula C15H11NO and a molecular weight of 221.26 g/mol. Its IUPAC name is 7-(3-aminophenyl)bicyclo[4.2.0]octa-1(6),2,4,7-tetraene-3-carbaldehyde.

Molecular Properties

Compound Name7-(3-aminophenyl)bicyclo[4.2.0]octa-1(6),2,4,7-tetraene-3-carbaldehyde
PubChem CID88608771
Molecular FormulaC15H11NO
Molecular Weight221.26 g/mol
Exact Mass221.08
IUPAC Name7-(3-aminophenyl)bicyclo[4.2.0]octa-1(6),2,4,7-tetraene-3-carbaldehyde
SMILESNc1cccc(C2=Cc3cc(C=O)ccc32)c1
InChIInChI=1S/C15H11NO/c16-13-3-1-2-11(7-13)15-8-12-6-10(9-17)4-5-14(12)15/h1-9H,16H2
InChIKeyHZKHYPFMZDULRO-UHFFFAOYSA-N
XLogP2.98
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 ≤ 52.98
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(3-aminophenyl)bicyclo[4.2.0]octa-1(6),2,4,7-tetraene-3-carbaldehyde?
The IUPAC name of 7-(3-aminophenyl)bicyclo[4.2.0]octa-1(6),2,4,7-tetraene-3-carbaldehyde (CID 88608771) is 7-(3-aminophenyl)bicyclo[4.2.0]octa-1(6),2,4,7-tetraene-3-carbaldehyde.
What is the SMILES notation for 7-(3-aminophenyl)bicyclo[4.2.0]octa-1(6),2,4,7-tetraene-3-carbaldehyde?
The canonical SMILES for 7-(3-aminophenyl)bicyclo[4.2.0]octa-1(6),2,4,7-tetraene-3-carbaldehyde is Nc1cccc(C2=Cc3cc(C=O)ccc32)c1.
What is the InChIKey of 7-(3-aminophenyl)bicyclo[4.2.0]octa-1(6),2,4,7-tetraene-3-carbaldehyde?
The InChIKey is HZKHYPFMZDULRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO/c16-13-3-1-2-11(7-13)15-8-12-6-10(9-17)4-5-14(12)15/h1-9H,16H2.
What are the key properties of 7-(3-aminophenyl)bicyclo[4.2.0]octa-1(6),2,4,7-tetraene-3-carbaldehyde?
7-(3-aminophenyl)bicyclo[4.2.0]octa-1(6),2,4,7-tetraene-3-carbaldehyde has a molecular weight of 221.26 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-aminophenyl)bicyclo[4.2.0]octa-1(6),2,4,7-tetraene-3-carbaldehyde is sourced from PubChem (CID 88608771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).