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

C20H17NO2 — CID 58197535

IUPAC6-(3-isocyanophenyl)spiro[2H-indene-3,4'-oxane]-1-one
SMILES[C-]#[N+]c1cccc(-c2ccc3c(c2)C(=O)CC32CCOCC2)c1
InChIInChI=1S/C20H17NO2/c1-21-16-4-2-3-14(11-16)15-5-6-18-17(12-15)19(22)13-20(18)7-9-23-10-8-20/h2-6,11-12H,7-10,13H2
InChIKeyLQFBLRFYJYABOM-UHFFFAOYSA-N
MW303.36 g/mol
LogP4.54
Rot. Bonds1

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

6-(3-isocyanophenyl)spiro[2H-indene-3,4'-oxane]-1-one (PubChem CID 58197535) has the molecular formula C20H17NO2 and a molecular weight of 303.36 g/mol. Its IUPAC name is 6-(3-isocyanophenyl)spiro[2H-indene-3,4'-oxane]-1-one.

Molecular Properties

Compound Name6-(3-isocyanophenyl)spiro[2H-indene-3,4'-oxane]-1-one
PubChem CID58197535
Molecular FormulaC20H17NO2
Molecular Weight303.36 g/mol
Exact Mass303.13
IUPAC Name6-(3-isocyanophenyl)spiro[2H-indene-3,4'-oxane]-1-one
SMILES[C-]#[N+]c1cccc(-c2ccc3c(c2)C(=O)CC32CCOCC2)c1
InChIInChI=1S/C20H17NO2/c1-21-16-4-2-3-14(11-16)15-5-6-18-17(12-15)19(22)13-20(18)7-9-23-10-8-20/h2-6,11-12H,7-10,13H2
InChIKeyLQFBLRFYJYABOM-UHFFFAOYSA-N
XLogP4.54
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-isocyanophenyl)spiro[2H-indene-3,4'-oxane]-1-one?
The IUPAC name of 6-(3-isocyanophenyl)spiro[2H-indene-3,4'-oxane]-1-one (CID 58197535) is 6-(3-isocyanophenyl)spiro[2H-indene-3,4'-oxane]-1-one.
What is the SMILES notation for 6-(3-isocyanophenyl)spiro[2H-indene-3,4'-oxane]-1-one?
The canonical SMILES for 6-(3-isocyanophenyl)spiro[2H-indene-3,4'-oxane]-1-one is [C-]#[N+]c1cccc(-c2ccc3c(c2)C(=O)CC32CCOCC2)c1.
What is the InChIKey of 6-(3-isocyanophenyl)spiro[2H-indene-3,4'-oxane]-1-one?
The InChIKey is LQFBLRFYJYABOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO2/c1-21-16-4-2-3-14(11-16)15-5-6-18-17(12-15)19(22)13-20(18)7-9-23-10-8-20/h2-6,11-12H,7-10,13H2.
What are the key properties of 6-(3-isocyanophenyl)spiro[2H-indene-3,4'-oxane]-1-one?
6-(3-isocyanophenyl)spiro[2H-indene-3,4'-oxane]-1-one has a molecular weight of 303.36 g/mol, XLogP of 4.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-isocyanophenyl)spiro[2H-indene-3,4'-oxane]-1-one is sourced from PubChem (CID 58197535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).