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

C16H17NO — CID 67993983

IUPAC7-aminospiro[3,4-dihydronaphthalene-2,5'-bicyclo[2.2.1]hept-2-ene]-1-one
SMILESNc1ccc2c(c1)C(=O)C1(CC2)CC2C=CC1C2
InChIInChI=1S/C16H17NO/c17-13-4-2-11-5-6-16(15(18)14(11)8-13)9-10-1-3-12(16)7-10/h1-4,8,10,12H,5-7,9,17H2
InChIKeyNYUNJBHNBDEYGL-UHFFFAOYSA-N
MW239.32 g/mol
LogP2.98
Rot. Bonds

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

7-aminospiro[3,4-dihydronaphthalene-2,5'-bicyclo[2.2.1]hept-2-ene]-1-one (PubChem CID 67993983) has the molecular formula C16H17NO and a molecular weight of 239.32 g/mol. Its IUPAC name is 7-aminospiro[3,4-dihydronaphthalene-2,5'-bicyclo[2.2.1]hept-2-ene]-1-one.

Molecular Properties

Compound Name7-aminospiro[3,4-dihydronaphthalene-2,5'-bicyclo[2.2.1]hept-2-ene]-1-one
PubChem CID67993983
Molecular FormulaC16H17NO
Molecular Weight239.32 g/mol
Exact Mass239.13
IUPAC Name7-aminospiro[3,4-dihydronaphthalene-2,5'-bicyclo[2.2.1]hept-2-ene]-1-one
SMILESNc1ccc2c(c1)C(=O)C1(CC2)CC2C=CC1C2
InChIInChI=1S/C16H17NO/c17-13-4-2-11-5-6-16(15(18)14(11)8-13)9-10-1-3-12(16)7-10/h1-4,8,10,12H,5-7,9,17H2
InChIKeyNYUNJBHNBDEYGL-UHFFFAOYSA-N
XLogP2.98
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 ≤ 52.98
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

8-propan-2-ylspiro[3,4-dihydroanthracene-2,5'-bicyclo[2.2.1]hept-2-ene]-1-one
CID 67142679
5-chlorospiro[3,4-dihydronaphthalene-2,5'-bicyclo[2.2.1]hept-2-ene]-1-one
CID 67993869
6-butylspiro[3,4-dihydroanthracene-2,5'-bicyclo[2.2.1]hept-2-ene]-1-one
CID 67994339
spiro[2,3-dihydro-1H-naphthalene-4,5'-bicyclo[2.2.1]hept-2-ene]
CID 173049305
7-phenylspiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-2-ene]-1-one
CID 67993811
5-methoxyspiro[2,3-dihydro-1H-naphthalene-4,5'-bicyclo[2.2.1]hept-2-ene]
CID 67993833
2'-phenylsulfanylspiro[bicyclo[2.2.1]hept-2-ene-5,5'-cyclopent-2-ene]-1'-one
CID 102154738
6-methylspiro[1,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one
CID 67994120
(1R,4R,5S)-spiro[bicyclo[2.2.1]hept-2-ene-5,3'-pyrrolidine]-2'-one
CID 100933181
5-aminotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one
CID 22337735
6-methoxyspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-2-ene]-2-one
CID 67993913
5-methylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-2-ene]-2-one
CID 67993663

Frequently Asked Questions

What is the IUPAC name of 7-aminospiro[3,4-dihydronaphthalene-2,5'-bicyclo[2.2.1]hept-2-ene]-1-one?
The IUPAC name of 7-aminospiro[3,4-dihydronaphthalene-2,5'-bicyclo[2.2.1]hept-2-ene]-1-one (CID 67993983) is 7-aminospiro[3,4-dihydronaphthalene-2,5'-bicyclo[2.2.1]hept-2-ene]-1-one.
What is the SMILES notation for 7-aminospiro[3,4-dihydronaphthalene-2,5'-bicyclo[2.2.1]hept-2-ene]-1-one?
The canonical SMILES for 7-aminospiro[3,4-dihydronaphthalene-2,5'-bicyclo[2.2.1]hept-2-ene]-1-one is Nc1ccc2c(c1)C(=O)C1(CC2)CC2C=CC1C2.
What is the InChIKey of 7-aminospiro[3,4-dihydronaphthalene-2,5'-bicyclo[2.2.1]hept-2-ene]-1-one?
The InChIKey is NYUNJBHNBDEYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO/c17-13-4-2-11-5-6-16(15(18)14(11)8-13)9-10-1-3-12(16)7-10/h1-4,8,10,12H,5-7,9,17H2.
What are the key properties of 7-aminospiro[3,4-dihydronaphthalene-2,5'-bicyclo[2.2.1]hept-2-ene]-1-one?
7-aminospiro[3,4-dihydronaphthalene-2,5'-bicyclo[2.2.1]hept-2-ene]-1-one has a molecular weight of 239.32 g/mol, XLogP of 2.98, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-aminospiro[3,4-dihydronaphthalene-2,5'-bicyclo[2.2.1]hept-2-ene]-1-one is sourced from PubChem (CID 67993983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).