1-isoselenocyanatoheptane

C8H15NSe — CID 172734462

IUPAC1-isoselenocyanatoheptane
SMILESCCCCCCCN=C=[Se]
InChIInChI=1S/C8H15NSe/c1-2-3-4-5-6-7-9-8-10/h2-7H2,1H3
InChIKeyIFVTYBUPJHPLPX-UHFFFAOYSA-N
MW204.17 g/mol
LogP2.03
Rot. Bonds6

About 1-isoselenocyanatoheptane

1-isoselenocyanatoheptane (PubChem CID 172734462) has the molecular formula C8H15NSe and a molecular weight of 204.17 g/mol. Its IUPAC name is 1-isoselenocyanatoheptane.

Molecular Properties

Compound Name1-isoselenocyanatoheptane
PubChem CID172734462
Molecular FormulaC8H15NSe
Molecular Weight204.17 g/mol
Exact Mass205.04
IUPAC Name1-isoselenocyanatoheptane
SMILESCCCCCCCN=C=[Se]
InChIInChI=1S/C8H15NSe/c1-2-3-4-5-6-7-9-8-10/h2-7H2,1H3
InChIKeyIFVTYBUPJHPLPX-UHFFFAOYSA-N
XLogP2.03
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.17
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-isoselenocyanatoheptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N'-dioctadecylmethanediimine
CID 10918627
1-isothiocyanatotetracosane
CID 175827875
1-isocyanatodotriacontane
CID 87857577
sodium;hydride;1-isothiocyanatododecane
CID 173360383
N'-pentyl-N-propylmethanediimine
CID 88904849
1-isothiocyanatopentane;λ2-stannane
CID 173286662
1-isocyanatopentane;isocyanic acid
CID 88728305
triacontane
CID 12535
dictane
CID 19848341
(1,2,3,4,5,6,7,8,9,10,11,12-13C12)dodecane
CID 71309250
dodecane;pentadecane
CID 162065772
hexacosane;octacosane
CID 158944700

Frequently Asked Questions

What is the IUPAC name of 1-isoselenocyanatoheptane?
The IUPAC name of 1-isoselenocyanatoheptane (CID 172734462) is 1-isoselenocyanatoheptane.
What is the SMILES notation for 1-isoselenocyanatoheptane?
The canonical SMILES for 1-isoselenocyanatoheptane is CCCCCCCN=C=[Se].
What is the InChIKey of 1-isoselenocyanatoheptane?
The InChIKey is IFVTYBUPJHPLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NSe/c1-2-3-4-5-6-7-9-8-10/h2-7H2,1H3.
What are the key properties of 1-isoselenocyanatoheptane?
1-isoselenocyanatoheptane has a molecular weight of 204.17 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoselenocyanatoheptane is sourced from PubChem (CID 172734462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).