6-(3-isocyanophenyl)spiro[3H-indene-2,4'-cyclohexene]-1-one

C21H17NO — CID 58197995

IUPAC6-(3-isocyanophenyl)spiro[3H-indene-2,4'-cyclohexene]-1-one
SMILES[C-]#[N+]c1cccc(-c2ccc3c(c2)C(=O)C2(CC=CCC2)C3)c1
InChIInChI=1S/C21H17NO/c1-22-18-7-5-6-15(12-18)16-8-9-17-14-21(10-3-2-4-11-21)20(23)19(17)13-16/h2-3,5-9,12-13H,4,10-11,14H2
InChIKeyQJMUNRZSHSRXIB-UHFFFAOYSA-N
MW299.37 g/mol
LogP5.37
Rot. Bonds1

About 6-(3-isocyanophenyl)spiro[3H-indene-2,4'-cyclohexene]-1-one

6-(3-isocyanophenyl)spiro[3H-indene-2,4'-cyclohexene]-1-one (PubChem CID 58197995) has the molecular formula C21H17NO and a molecular weight of 299.37 g/mol. Its IUPAC name is 6-(3-isocyanophenyl)spiro[3H-indene-2,4'-cyclohexene]-1-one.

Molecular Properties

Compound Name6-(3-isocyanophenyl)spiro[3H-indene-2,4'-cyclohexene]-1-one
PubChem CID58197995
Molecular FormulaC21H17NO
Molecular Weight299.37 g/mol
Exact Mass299.13
IUPAC Name6-(3-isocyanophenyl)spiro[3H-indene-2,4'-cyclohexene]-1-one
SMILES[C-]#[N+]c1cccc(-c2ccc3c(c2)C(=O)C2(CC=CCC2)C3)c1
InChIInChI=1S/C21H17NO/c1-22-18-7-5-6-15(12-18)16-8-9-17-14-21(10-3-2-4-11-21)20(23)19(17)13-16/h2-3,5-9,12-13H,4,10-11,14H2
InChIKeyQJMUNRZSHSRXIB-UHFFFAOYSA-N
XLogP5.37
TPSA21.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.37
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-isocyanophenyl)spiro[3H-indene-2,4'-cyclohexene]-1-one?
The IUPAC name of 6-(3-isocyanophenyl)spiro[3H-indene-2,4'-cyclohexene]-1-one (CID 58197995) is 6-(3-isocyanophenyl)spiro[3H-indene-2,4'-cyclohexene]-1-one.
What is the SMILES notation for 6-(3-isocyanophenyl)spiro[3H-indene-2,4'-cyclohexene]-1-one?
The canonical SMILES for 6-(3-isocyanophenyl)spiro[3H-indene-2,4'-cyclohexene]-1-one is [C-]#[N+]c1cccc(-c2ccc3c(c2)C(=O)C2(CC=CCC2)C3)c1.
What is the InChIKey of 6-(3-isocyanophenyl)spiro[3H-indene-2,4'-cyclohexene]-1-one?
The InChIKey is QJMUNRZSHSRXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO/c1-22-18-7-5-6-15(12-18)16-8-9-17-14-21(10-3-2-4-11-21)20(23)19(17)13-16/h2-3,5-9,12-13H,4,10-11,14H2.
What are the key properties of 6-(3-isocyanophenyl)spiro[3H-indene-2,4'-cyclohexene]-1-one?
6-(3-isocyanophenyl)spiro[3H-indene-2,4'-cyclohexene]-1-one has a molecular weight of 299.37 g/mol, XLogP of 5.37, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-isocyanophenyl)spiro[3H-indene-2,4'-cyclohexene]-1-one is sourced from PubChem (CID 58197995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).