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

C20H19NO — CID 67993823

IUPAC7-aminospiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-1-ene]-2-one
SMILESNc1ccc2cc3c(cc2c1)CC(=O)C1(CC2=CCC1C2)C3
InChIInChI=1S/C20H19NO/c21-18-4-2-13-6-16-11-20(10-12-1-3-17(20)5-12)19(22)9-15(16)7-14(13)8-18/h1-2,4,6-8,17H,3,5,9-11,21H2
InChIKeyLXYSHZZDQIJXQK-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.82
Rot. Bonds

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

7-aminospiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-1-ene]-2-one (PubChem CID 67993823) has the molecular formula C20H19NO and a molecular weight of 289.38 g/mol. Its IUPAC name is 7-aminospiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-1-ene]-2-one.

Molecular Properties

Compound Name7-aminospiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-1-ene]-2-one
PubChem CID67993823
Molecular FormulaC20H19NO
Molecular Weight289.38 g/mol
Exact Mass289.15
IUPAC Name7-aminospiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-1-ene]-2-one
SMILESNc1ccc2cc3c(cc2c1)CC(=O)C1(CC2=CCC1C2)C3
InChIInChI=1S/C20H19NO/c21-18-4-2-13-6-16-11-20(10-12-1-3-17(20)5-12)19(22)9-15(16)7-14(13)8-18/h1-2,4,6-8,17H,3,5,9-11,21H2
InChIKeyLXYSHZZDQIJXQK-UHFFFAOYSA-N
XLogP3.82
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 ≤ 53.82
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

7-propan-2-ylspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-1-ene]-2-one
CID 67144284
6-aminospiro[1,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-2-one
CID 67993834
7-ethylspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-1-ene]-2-one
CID 67994222
spiro[7,8-dihydro-6H-anthracene-5,5'-bicyclo[2.2.1]hept-1-ene]-2-amine
CID 67994387
7-aminospiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67994046
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
5-propylspiro[1,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-1-ene]-2-one
CID 67993316
7-methylspiro[1,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-2-one
CID 67993558
spiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67142770
6-cyclohexylspiro[2,3-dihydro-1H-anthracene-4,5'-bicyclo[2.2.1]hept-1-ene]
CID 173380570
spiro[2,4-dihydro-1H-anthracene-3,5'-bicyclo[2.2.1]hept-1-ene]
CID 123433120

Frequently Asked Questions

What is the IUPAC name of 7-aminospiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-1-ene]-2-one?
The IUPAC name of 7-aminospiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-1-ene]-2-one (CID 67993823) is 7-aminospiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-1-ene]-2-one.
What is the SMILES notation for 7-aminospiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-1-ene]-2-one?
The canonical SMILES for 7-aminospiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-1-ene]-2-one is Nc1ccc2cc3c(cc2c1)CC(=O)C1(CC2=CCC1C2)C3.
What is the InChIKey of 7-aminospiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-1-ene]-2-one?
The InChIKey is LXYSHZZDQIJXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO/c21-18-4-2-13-6-16-11-20(10-12-1-3-17(20)5-12)19(22)9-15(16)7-14(13)8-18/h1-2,4,6-8,17H,3,5,9-11,21H2.
What are the key properties of 7-aminospiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-1-ene]-2-one?
7-aminospiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-1-ene]-2-one has a molecular weight of 289.38 g/mol, XLogP of 3.82, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-aminospiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-1-ene]-2-one is sourced from PubChem (CID 67993823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).