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

C16H17NO — CID 67993724

IUPAC6-aminospiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
SMILESNc1ccc2c(c1)C1(CCC2=O)CC2=CCC1C2
InChIInChI=1S/C16H17NO/c17-12-3-4-13-14(8-12)16(6-5-15(13)18)9-10-1-2-11(16)7-10/h1,3-4,8,11H,2,5-7,9,17H2
InChIKeyQAHZIMBIOXEZBX-UHFFFAOYSA-N
MW239.32 g/mol
LogP3.22
Rot. Bonds

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

6-aminospiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one (PubChem CID 67993724) has the molecular formula C16H17NO and a molecular weight of 239.32 g/mol. Its IUPAC name is 6-aminospiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one.

Molecular Properties

Compound Name6-aminospiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
PubChem CID67993724
Molecular FormulaC16H17NO
Molecular Weight239.32 g/mol
Exact Mass239.13
IUPAC Name6-aminospiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
SMILESNc1ccc2c(c1)C1(CCC2=O)CC2=CCC1C2
InChIInChI=1S/C16H17NO/c17-12-3-4-13-14(8-12)16(6-5-15(13)18)9-10-1-2-11(16)7-10/h1,3-4,8,11H,2,5-7,9,17H2
InChIKeyQAHZIMBIOXEZBX-UHFFFAOYSA-N
XLogP3.22
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 53.22
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
7-aminospiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67994046
6-methylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67993832
6-propylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67993685
spiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67142770
6-butylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67994170
7-phenylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67994044
7-propan-2-ylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67143896
5-phenylspiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67993942
8-phenylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67994014
5-cyclohexylspiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67143992
8-cyclohexylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67143224

Frequently Asked Questions

What is the IUPAC name of 6-aminospiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one?
The IUPAC name of 6-aminospiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one (CID 67993724) is 6-aminospiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one.
What is the SMILES notation for 6-aminospiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one?
The canonical SMILES for 6-aminospiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one is Nc1ccc2c(c1)C1(CCC2=O)CC2=CCC1C2.
What is the InChIKey of 6-aminospiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one?
The InChIKey is QAHZIMBIOXEZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO/c17-12-3-4-13-14(8-12)16(6-5-15(13)18)9-10-1-2-11(16)7-10/h1,3-4,8,11H,2,5-7,9,17H2.
What are the key properties of 6-aminospiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one?
6-aminospiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one has a molecular weight of 239.32 g/mol, XLogP of 3.22, 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-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one is sourced from PubChem (CID 67993724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).