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

C25H19NO — CID 58197002

IUPAC6'-(3-isocyanophenyl)spiro[2,4-dihydro-1H-naphthalene-3,2'-3H-indene]-1'-one
SMILES[C-]#[N+]c1cccc(-c2ccc3c(c2)C(=O)C2(CCc4ccccc4C2)C3)c1
InChIInChI=1S/C25H19NO/c1-26-22-8-4-7-18(13-22)19-9-10-21-16-25(24(27)23(21)14-19)12-11-17-5-2-3-6-20(17)15-25/h2-10,13-14H,11-12,15-16H2
InChIKeyQQBFUNDKVVZIFZ-UHFFFAOYSA-N
MW349.43 g/mol
LogP5.82
Rot. Bonds1

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

6'-(3-isocyanophenyl)spiro[2,4-dihydro-1H-naphthalene-3,2'-3H-indene]-1'-one (PubChem CID 58197002) has the molecular formula C25H19NO and a molecular weight of 349.43 g/mol. Its IUPAC name is 6'-(3-isocyanophenyl)spiro[2,4-dihydro-1H-naphthalene-3,2'-3H-indene]-1'-one.

Molecular Properties

Compound Name6'-(3-isocyanophenyl)spiro[2,4-dihydro-1H-naphthalene-3,2'-3H-indene]-1'-one
PubChem CID58197002
Molecular FormulaC25H19NO
Molecular Weight349.43 g/mol
Exact Mass349.15
IUPAC Name6'-(3-isocyanophenyl)spiro[2,4-dihydro-1H-naphthalene-3,2'-3H-indene]-1'-one
SMILES[C-]#[N+]c1cccc(-c2ccc3c(c2)C(=O)C2(CCc4ccccc4C2)C3)c1
InChIInChI=1S/C25H19NO/c1-26-22-8-4-7-18(13-22)19-9-10-21-16-25(24(27)23(21)14-19)12-11-17-5-2-3-6-20(17)15-25/h2-10,13-14H,11-12,15-16H2
InChIKeyQQBFUNDKVVZIFZ-UHFFFAOYSA-N
XLogP5.82
TPSA21.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.43
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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[2,4-dihydro-1H-naphthalene-3,2'-3H-indene]-1'-one?
The IUPAC name of 6'-(3-isocyanophenyl)spiro[2,4-dihydro-1H-naphthalene-3,2'-3H-indene]-1'-one (CID 58197002) is 6'-(3-isocyanophenyl)spiro[2,4-dihydro-1H-naphthalene-3,2'-3H-indene]-1'-one.
What is the SMILES notation for 6'-(3-isocyanophenyl)spiro[2,4-dihydro-1H-naphthalene-3,2'-3H-indene]-1'-one?
The canonical SMILES for 6'-(3-isocyanophenyl)spiro[2,4-dihydro-1H-naphthalene-3,2'-3H-indene]-1'-one is [C-]#[N+]c1cccc(-c2ccc3c(c2)C(=O)C2(CCc4ccccc4C2)C3)c1.
What is the InChIKey of 6'-(3-isocyanophenyl)spiro[2,4-dihydro-1H-naphthalene-3,2'-3H-indene]-1'-one?
The InChIKey is QQBFUNDKVVZIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO/c1-26-22-8-4-7-18(13-22)19-9-10-21-16-25(24(27)23(21)14-19)12-11-17-5-2-3-6-20(17)15-25/h2-10,13-14H,11-12,15-16H2.
What are the key properties of 6'-(3-isocyanophenyl)spiro[2,4-dihydro-1H-naphthalene-3,2'-3H-indene]-1'-one?
6'-(3-isocyanophenyl)spiro[2,4-dihydro-1H-naphthalene-3,2'-3H-indene]-1'-one has a molecular weight of 349.43 g/mol, XLogP of 5.82, 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[2,4-dihydro-1H-naphthalene-3,2'-3H-indene]-1'-one is sourced from PubChem (CID 58197002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).