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

C20H19NO — CID 67994046

IUPAC7-aminospiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
SMILESNc1ccc2cc3c(cc2c1)C(=O)CCC31CC2=CCC1C2
InChIInChI=1S/C20H19NO/c21-16-4-2-13-10-18-17(9-14(13)8-16)19(22)5-6-20(18)11-12-1-3-15(20)7-12/h1-2,4,8-10,15H,3,5-7,11,21H2
InChIKeyYIRWVQIDEXONRL-UHFFFAOYSA-N
MW289.38 g/mol
LogP4.38
Rot. Bonds

About 7-aminospiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one

7-aminospiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one (PubChem CID 67994046) has the molecular formula C20H19NO and a molecular weight of 289.38 g/mol. Its IUPAC name is 7-aminospiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one.

Molecular Properties

Compound Name7-aminospiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
PubChem CID67994046
Molecular FormulaC20H19NO
Molecular Weight289.38 g/mol
Exact Mass289.15
IUPAC Name7-aminospiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
SMILESNc1ccc2cc3c(cc2c1)C(=O)CCC31CC2=CCC1C2
InChIInChI=1S/C20H19NO/c21-16-4-2-13-10-18-17(9-14(13)8-16)19(22)5-6-20(18)11-12-1-3-15(20)7-12/h1-2,4,8-10,15H,3,5-7,11,21H2
InChIKeyYIRWVQIDEXONRL-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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Related Compounds

6-aminospiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67993964
6-aminospiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67993724
spiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67142770
spiro[7,8-dihydro-6H-anthracene-5,5'-bicyclo[2.2.1]hept-1-ene]-2-amine
CID 67994387
6-aminospiro[1,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-2-one
CID 67993834
6-methylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67993832
5-phenylspiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67993942
7-aminospiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-1-ene]-2-one
CID 67993823
5-cyclohexylspiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67143992
7-propan-2-ylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67143896
7-phenylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67994044
6-propylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67993685

Frequently Asked Questions

What is the IUPAC name of 7-aminospiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one?
The IUPAC name of 7-aminospiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one (CID 67994046) is 7-aminospiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one.
What is the SMILES notation for 7-aminospiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one?
The canonical SMILES for 7-aminospiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one is Nc1ccc2cc3c(cc2c1)C(=O)CCC31CC2=CCC1C2.
What is the InChIKey of 7-aminospiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one?
The InChIKey is YIRWVQIDEXONRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO/c21-16-4-2-13-10-18-17(9-14(13)8-16)19(22)5-6-20(18)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 7-aminospiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one?
7-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 7-aminospiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one is sourced from PubChem (CID 67994046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).