[(1S,2S,5R)-2-azido-2-methyl-5-propan-2-ylcyclohexyl]selanylbenzene

C16H23N3Se — CID 101443434

IUPAC[(1S,2S,5R)-2-azido-2-methyl-5-propan-2-ylcyclohexyl]selanylbenzene
SMILESCC(C)[C@@H]1CC[C@](C)(N=[N+]=[N-])[C@@H]([Se]c2ccccc2)C1
InChIInChI=1S/C16H23N3Se/c1-12(2)13-9-10-16(3,18-19-17)15(11-13)20-14-7-5-4-6-8-14/h4-8,12-13,15H,9-11H2,1-3H3/t13-,15+,16+/m1/s1
InChIKeyPEMIDHANAUMQFN-KBMXLJTQSA-N
MW336.34 g/mol
LogP4.33
Rot. Bonds4

About [(1S,2S,5R)-2-azido-2-methyl-5-propan-2-ylcyclohexyl]selanylbenzene

[(1S,2S,5R)-2-azido-2-methyl-5-propan-2-ylcyclohexyl]selanylbenzene (PubChem CID 101443434) has the molecular formula C16H23N3Se and a molecular weight of 336.34 g/mol. Its IUPAC name is [(1S,2S,5R)-2-azido-2-methyl-5-propan-2-ylcyclohexyl]selanylbenzene.

Molecular Properties

Compound Name[(1S,2S,5R)-2-azido-2-methyl-5-propan-2-ylcyclohexyl]selanylbenzene
PubChem CID101443434
Molecular FormulaC16H23N3Se
Molecular Weight336.34 g/mol
Exact Mass337.11
IUPAC Name[(1S,2S,5R)-2-azido-2-methyl-5-propan-2-ylcyclohexyl]selanylbenzene
SMILESCC(C)[C@@H]1CC[C@](C)(N=[N+]=[N-])[C@@H]([Se]c2ccccc2)C1
InChIInChI=1S/C16H23N3Se/c1-12(2)13-9-10-16(3,18-19-17)15(11-13)20-14-7-5-4-6-8-14/h4-8,12-13,15H,9-11H2,1-3H3/t13-,15+,16+/m1/s1
InChIKeyPEMIDHANAUMQFN-KBMXLJTQSA-N
XLogP4.33
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(1S,2S,5R)-2-azido-2-methyl-5-propan-2-ylcyclohexyl]selanylbenzene with MolForge

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Related Compounds

(2-hydroperoxy-1-methyl-4-propan-2-ylcyclohexyl)benzene
CID 88847490
(1S,4R,6R)-1,3,3-trimethyl-6-phenylselanyl-2-oxabicyclo[2.2.2]octane
CID 10448039
(4R)-7,7-dibromo-1-methyl-4-propan-2-ylbicyclo[4.1.0]heptane
CID 14607137
(4R)-4-(3-hydroxyprop-1-en-2-yl)-1-methyl-2-phenylselanylcyclohexan-1-ol
CID 10592118
benzyl-(2-hydroxy-2-methyl-5-propan-2-ylcyclohexyl)-dimethylazanium
CID 54447227
(1S,3R,4R,6R)-3,7,7-trimethyl-4-phenylselanylbicyclo[4.1.0]heptan-3-amine
CID 101443438
benzyl-(2-hydroxy-2-methyl-5-propan-2-ylcyclohexyl)-dimethylazanium chloride
CID 159798773
(3S,3aS,7aR)-7a-methyl-6-phenylselanyl-3-propan-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
CID 10089160
(2S,3R)-2-azido-2-methyl-3-phenyl-1,4-dithiane
CID 15437935
2-[(1-methyl-4-propan-2-ylcyclohexanecarbonyl)amino]benzamide
CID 140535571
N-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]aniline
CID 65379712
[(1R,2S)-1-azido-2-deuteriocyclopropyl]benzene
CID 134984929

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5R)-2-azido-2-methyl-5-propan-2-ylcyclohexyl]selanylbenzene?
The IUPAC name of [(1S,2S,5R)-2-azido-2-methyl-5-propan-2-ylcyclohexyl]selanylbenzene (CID 101443434) is [(1S,2S,5R)-2-azido-2-methyl-5-propan-2-ylcyclohexyl]selanylbenzene.
What is the SMILES notation for [(1S,2S,5R)-2-azido-2-methyl-5-propan-2-ylcyclohexyl]selanylbenzene?
The canonical SMILES for [(1S,2S,5R)-2-azido-2-methyl-5-propan-2-ylcyclohexyl]selanylbenzene is CC(C)[C@@H]1CC[C@](C)(N=[N+]=[N-])[C@@H]([Se]c2ccccc2)C1.
What is the InChIKey of [(1S,2S,5R)-2-azido-2-methyl-5-propan-2-ylcyclohexyl]selanylbenzene?
The InChIKey is PEMIDHANAUMQFN-KBMXLJTQSA-N. The full InChI is InChI=1S/C16H23N3Se/c1-12(2)13-9-10-16(3,18-19-17)15(11-13)20-14-7-5-4-6-8-14/h4-8,12-13,15H,9-11H2,1-3H3/t13-,15+,16+/m1/s1.
What are the key properties of [(1S,2S,5R)-2-azido-2-methyl-5-propan-2-ylcyclohexyl]selanylbenzene?
[(1S,2S,5R)-2-azido-2-methyl-5-propan-2-ylcyclohexyl]selanylbenzene has a molecular weight of 336.34 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5R)-2-azido-2-methyl-5-propan-2-ylcyclohexyl]selanylbenzene is sourced from PubChem (CID 101443434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).