1-isoselenocyanato-2-phenylbenzene

C13H9NSe — CID 155664094

IUPAC1-isoselenocyanato-2-phenylbenzene
SMILES[Se]=C=Nc1ccccc1-c1ccccc1
InChIInChI=1S/C13H9NSe/c15-10-14-13-9-5-4-8-12(13)11-6-2-1-3-7-11/h1-9H
InChIKeyAOTHOXPBSGJDDQ-UHFFFAOYSA-N
MW258.18 g/mol
LogP3.06
Rot. Bonds2

About 1-isoselenocyanato-2-phenylbenzene

1-isoselenocyanato-2-phenylbenzene (PubChem CID 155664094) has the molecular formula C13H9NSe and a molecular weight of 258.18 g/mol. Its IUPAC name is 1-isoselenocyanato-2-phenylbenzene.

Molecular Properties

Compound Name1-isoselenocyanato-2-phenylbenzene
PubChem CID155664094
Molecular FormulaC13H9NSe
Molecular Weight258.18 g/mol
Exact Mass258.99
IUPAC Name1-isoselenocyanato-2-phenylbenzene
SMILES[Se]=C=Nc1ccccc1-c1ccccc1
InChIInChI=1S/C13H9NSe/c15-10-14-13-9-5-4-8-12(13)11-6-2-1-3-7-11/h1-9H
InChIKeyAOTHOXPBSGJDDQ-UHFFFAOYSA-N
XLogP3.06
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.18
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-isocyanato-2,3-diphenylbenzene
CID 154092434
imino-(2-phenylphenyl)iminoazanium
CID 6334229
1-fluoro-4-(2-isothiocyanatophenyl)benzene
CID 139946317
3,3,6,6-tetramethyl-1-N,2-N-bis(2-phenylphenyl)cyclohexane-1,2-diimine
CID 140654314
2-N,3-N-bis(2-phenylphenyl)-1,4-dithiane-2,3-diimine
CID 140654331
1-isocyanato-2-(2-isocyanatophenyl)benzene
CID 15935085
1,1'-biphenyl;1,2-diisocyanato-3-phenylbenzene;hydrate
CID 22152539
N-(2-phenylphenyl)propan-1-imine
CID 70437330
methane;1-phenyl-2-(2-phenylphenyl)benzene
CID 144789864
2-N,3-N-bis(2-phenylphenyl)butane-2,3-diimine;dichloronickel
CID 140654018
CID 69011285
CID 69011285
1,3-dimethyl-N-(2-phenylphenyl)imidazolidin-2-imine
CID 54173339

Frequently Asked Questions

What is the IUPAC name of 1-isoselenocyanato-2-phenylbenzene?
The IUPAC name of 1-isoselenocyanato-2-phenylbenzene (CID 155664094) is 1-isoselenocyanato-2-phenylbenzene.
What is the SMILES notation for 1-isoselenocyanato-2-phenylbenzene?
The canonical SMILES for 1-isoselenocyanato-2-phenylbenzene is [Se]=C=Nc1ccccc1-c1ccccc1.
What is the InChIKey of 1-isoselenocyanato-2-phenylbenzene?
The InChIKey is AOTHOXPBSGJDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NSe/c15-10-14-13-9-5-4-8-12(13)11-6-2-1-3-7-11/h1-9H.
What are the key properties of 1-isoselenocyanato-2-phenylbenzene?
1-isoselenocyanato-2-phenylbenzene has a molecular weight of 258.18 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoselenocyanato-2-phenylbenzene is sourced from PubChem (CID 155664094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).