[(1S,2S,3E,4R)-3-hydroxyimino-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] selenohypobromite

C10H16BrNOSe — CID 10903459

IUPAC[(1S,2S,3E,4R)-3-hydroxyimino-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] selenohypobromite
SMILESCC1(C)[C@@H]2CC[C@@]1(C)/C(=N\O)[C@H]2[Se]Br
InChIInChI=1S/C10H16BrNOSe/c1-9(2)6-4-5-10(9,3)8(12-13)7(6)14-11/h6-7,13H,4-5H2,1-3H3/b12-8-/t6-,7+,10+/m1/s1
InChIKeyRCYKEEJOOVVJKG-HWZZAZAHSA-N
MW325.11 g/mol
LogP3.08
Rot. Bonds1

About [(1S,2S,3E,4R)-3-hydroxyimino-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] selenohypobromite

[(1S,2S,3E,4R)-3-hydroxyimino-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] selenohypobromite (PubChem CID 10903459) has the molecular formula C10H16BrNOSe and a molecular weight of 325.11 g/mol. Its IUPAC name is [(1S,2S,3E,4R)-3-hydroxyimino-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] selenohypobromite.

Molecular Properties

Compound Name[(1S,2S,3E,4R)-3-hydroxyimino-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] selenohypobromite
PubChem CID10903459
Molecular FormulaC10H16BrNOSe
Molecular Weight325.11 g/mol
Exact Mass324.96
IUPAC Name[(1S,2S,3E,4R)-3-hydroxyimino-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] selenohypobromite
SMILESCC1(C)[C@@H]2CC[C@@]1(C)/C(=N\O)[C@H]2[Se]Br
InChIInChI=1S/C10H16BrNOSe/c1-9(2)6-4-5-10(9,3)8(12-13)7(6)14-11/h6-7,13H,4-5H2,1-3H3/b12-8-/t6-,7+,10+/m1/s1
InChIKeyRCYKEEJOOVVJKG-HWZZAZAHSA-N
XLogP3.08
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.11
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-amino-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydroxylamine
CID 2750642
(NE)-N-(3-amino-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydroxylamine
CID 6370104
N-(1,7,7-trimethyl-3-pyridin-1-ium-1-yl-2-bicyclo[2.2.1]heptanylidene)hydroxylamine
CID 3847818
(1R,3S,4S)-1,7,7-trimethyl-3-[[(1S,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]diselanyl]bicyclo[2.2.1]heptan-2-one
CID 10895811
1,7,7-trimethyl-3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)diselanyl]bicyclo[2.2.1]heptan-2-one
CID 85297663
N-[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydroxylamine
CID 45157399
(E)-N-[(Z)-[(1S,3R,4S)-3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-N'-[(Z)-[(1R,3R,4R)-3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]but-2-enediamide
CID 98462739
(NZ)-N-[(1R,5S)-1,8,8-trimethyl-2-bicyclo[3.2.1]octanylidene]hydroxylamine
CID 23376293
(1R,3S,4R)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 3006542
(1S)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 22831387
(1R,4R)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 59390081
(1R,3S)-3-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 131181862

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3E,4R)-3-hydroxyimino-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] selenohypobromite?
The IUPAC name of [(1S,2S,3E,4R)-3-hydroxyimino-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] selenohypobromite (CID 10903459) is [(1S,2S,3E,4R)-3-hydroxyimino-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] selenohypobromite.
What is the SMILES notation for [(1S,2S,3E,4R)-3-hydroxyimino-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] selenohypobromite?
The canonical SMILES for [(1S,2S,3E,4R)-3-hydroxyimino-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] selenohypobromite is CC1(C)[C@@H]2CC[C@@]1(C)/C(=N\O)[C@H]2[Se]Br.
What is the InChIKey of [(1S,2S,3E,4R)-3-hydroxyimino-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] selenohypobromite?
The InChIKey is RCYKEEJOOVVJKG-HWZZAZAHSA-N. The full InChI is InChI=1S/C10H16BrNOSe/c1-9(2)6-4-5-10(9,3)8(12-13)7(6)14-11/h6-7,13H,4-5H2,1-3H3/b12-8-/t6-,7+,10+/m1/s1.
What are the key properties of [(1S,2S,3E,4R)-3-hydroxyimino-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] selenohypobromite?
[(1S,2S,3E,4R)-3-hydroxyimino-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] selenohypobromite has a molecular weight of 325.11 g/mol, XLogP of 3.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3E,4R)-3-hydroxyimino-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] selenohypobromite is sourced from PubChem (CID 10903459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).