6-aminospiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one

C20H19NO — CID 67993964

IUPAC6-aminospiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
SMILESNc1ccc2cc3c(cc2c1)C1(CCC3=O)CC2=CCC1C2
InChIInChI=1S/C20H19NO/c21-16-4-2-13-9-17-18(10-14(13)8-16)20(6-5-19(17)22)11-12-1-3-15(20)7-12/h1-2,4,8-10,15H,3,5-7,11,21H2
InChIKeyLACXPCKGZRXVCR-UHFFFAOYSA-N
MW289.38 g/mol
LogP4.38
Rot. Bonds

About 6-aminospiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one

6-aminospiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one (PubChem CID 67993964) has the molecular formula C20H19NO and a molecular weight of 289.38 g/mol. Its IUPAC name is 6-aminospiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one.

Molecular Properties

Compound Name6-aminospiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
PubChem CID67993964
Molecular FormulaC20H19NO
Molecular Weight289.38 g/mol
Exact Mass289.15
IUPAC Name6-aminospiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
SMILESNc1ccc2cc3c(cc2c1)C1(CCC3=O)CC2=CCC1C2
InChIInChI=1S/C20H19NO/c21-16-4-2-13-9-17-18(10-14(13)8-16)20(6-5-19(17)22)11-12-1-3-15(20)7-12/h1-2,4,8-10,15H,3,5-7,11,21H2
InChIKeyLACXPCKGZRXVCR-UHFFFAOYSA-N
XLogP4.38
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-aminospiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one?
The IUPAC name of 6-aminospiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one (CID 67993964) is 6-aminospiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one.
What is the SMILES notation for 6-aminospiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one?
The canonical SMILES for 6-aminospiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one is Nc1ccc2cc3c(cc2c1)C1(CCC3=O)CC2=CCC1C2.
What is the InChIKey of 6-aminospiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one?
The InChIKey is LACXPCKGZRXVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO/c21-16-4-2-13-9-17-18(10-14(13)8-16)20(6-5-19(17)22)11-12-1-3-15(20)7-12/h1-2,4,8-10,15H,3,5-7,11,21H2.
What are the key properties of 6-aminospiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one?
6-aminospiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one has a molecular weight of 289.38 g/mol, XLogP of 4.38, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-aminospiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one is sourced from PubChem (CID 67993964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).