[6-(3-isocyanophenyl)spiro[indene-3,4'-oxane]-1-yl]cyanamide

C21H17N3O — CID 123732597

IUPAC[6-(3-isocyanophenyl)spiro[indene-3,4'-oxane]-1-yl]cyanamide
SMILES[C-]#[N+]c1cccc(-c2ccc3c(c2)C(NC#N)=CC32CCOCC2)c1
InChIInChI=1S/C21H17N3O/c1-23-17-4-2-3-15(11-17)16-5-6-19-18(12-16)20(24-14-22)13-21(19)7-9-25-10-8-21/h2-6,11-13,24H,7-10H2
InChIKeyIGTJYKUEZNICBK-UHFFFAOYSA-N
MW327.39 g/mol
LogP4.38
Rot. Bonds2

About [6-(3-isocyanophenyl)spiro[indene-3,4'-oxane]-1-yl]cyanamide

[6-(3-isocyanophenyl)spiro[indene-3,4'-oxane]-1-yl]cyanamide (PubChem CID 123732597) has the molecular formula C21H17N3O and a molecular weight of 327.39 g/mol. Its IUPAC name is [6-(3-isocyanophenyl)spiro[indene-3,4'-oxane]-1-yl]cyanamide.

Molecular Properties

Compound Name[6-(3-isocyanophenyl)spiro[indene-3,4'-oxane]-1-yl]cyanamide
PubChem CID123732597
Molecular FormulaC21H17N3O
Molecular Weight327.39 g/mol
Exact Mass327.14
IUPAC Name[6-(3-isocyanophenyl)spiro[indene-3,4'-oxane]-1-yl]cyanamide
SMILES[C-]#[N+]c1cccc(-c2ccc3c(c2)C(NC#N)=CC32CCOCC2)c1
InChIInChI=1S/C21H17N3O/c1-23-17-4-2-3-15(11-17)16-5-6-19-18(12-16)20(24-14-22)13-21(19)7-9-25-10-8-21/h2-6,11-13,24H,7-10H2
InChIKeyIGTJYKUEZNICBK-UHFFFAOYSA-N
XLogP4.38
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

6-(3-isocyanophenyl)spiro[3H-indene-2,4'-oxane]-1-one
CID 58198220
(E)-N-chloro-6'-(3-isocyanophenyl)spiro[3,5-dihydro-2H-1-benzoxepine-4,2'-3H-indene]-1'-imine
CID 140647213
8-[4-(3-isocyanophenyl)phenyl]fluoranthene
CID 89027011
CID 58424052
CID 58424052
[6'-(3-isocyanophenyl)spiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-chromene]-4'-ylidene]cyanamide
CID 58423884
9-(3-isocyanophenyl)-5-methyl-6H-thieno[2,3-d][2]benzazepin-4-one
CID 153489760
3-[4-[4-[4-(3-isocyanophenyl)phenyl]-6,8-diphenylquinazolin-2-yl]phenyl]benzonitrile
CID 123522922
[2-(2,2-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-ylidene]cyanamide
CID 58424703
6'-(3-isocyanophenyl)spiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-chromene]-4'-one
CID 58423993
2'-[3-(3-isocyanophenyl)phenyl]spiro[fluorene-9,9'-xanthene]
CID 140947310
CID 58198171
CID 58198171
ethane;3-isocyanobenzonitrile
CID 91199216

Frequently Asked Questions

What is the IUPAC name of [6-(3-isocyanophenyl)spiro[indene-3,4'-oxane]-1-yl]cyanamide?
The IUPAC name of [6-(3-isocyanophenyl)spiro[indene-3,4'-oxane]-1-yl]cyanamide (CID 123732597) is [6-(3-isocyanophenyl)spiro[indene-3,4'-oxane]-1-yl]cyanamide.
What is the SMILES notation for [6-(3-isocyanophenyl)spiro[indene-3,4'-oxane]-1-yl]cyanamide?
The canonical SMILES for [6-(3-isocyanophenyl)spiro[indene-3,4'-oxane]-1-yl]cyanamide is [C-]#[N+]c1cccc(-c2ccc3c(c2)C(NC#N)=CC32CCOCC2)c1.
What is the InChIKey of [6-(3-isocyanophenyl)spiro[indene-3,4'-oxane]-1-yl]cyanamide?
The InChIKey is IGTJYKUEZNICBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O/c1-23-17-4-2-3-15(11-17)16-5-6-19-18(12-16)20(24-14-22)13-21(19)7-9-25-10-8-21/h2-6,11-13,24H,7-10H2.
What are the key properties of [6-(3-isocyanophenyl)spiro[indene-3,4'-oxane]-1-yl]cyanamide?
[6-(3-isocyanophenyl)spiro[indene-3,4'-oxane]-1-yl]cyanamide has a molecular weight of 327.39 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-isocyanophenyl)spiro[indene-3,4'-oxane]-1-yl]cyanamide is sourced from PubChem (CID 123732597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).