(1S,4S)-N,4,7,7-tetramethyl-3-oxobicyclo[2.2.1]heptan-2-imine oxide

C11H17NO2 — CID 23309785

IUPAC(1S,4S)-N,4,7,7-tetramethyl-3-oxobicyclo[2.2.1]heptan-2-imine oxide
SMILESC/[N+]([O-])=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C
InChIInChI=1S/C11H17NO2/c1-10(2)7-5-6-11(10,3)9(13)8(7)12(4)14/h7H,5-6H2,1-4H3/b12-8+/t7-,11-/m1/s1
InChIKeyVCMGIVPDDMGHGE-AIIBGLEGSA-N
MW195.26 g/mol
LogP1.59
Rot. Bonds

About (1S,4S)-N,4,7,7-tetramethyl-3-oxobicyclo[2.2.1]heptan-2-imine oxide

(1S,4S)-N,4,7,7-tetramethyl-3-oxobicyclo[2.2.1]heptan-2-imine oxide (PubChem CID 23309785) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is (1S,4S)-N,4,7,7-tetramethyl-3-oxobicyclo[2.2.1]heptan-2-imine oxide.

Molecular Properties

Compound Name(1S,4S)-N,4,7,7-tetramethyl-3-oxobicyclo[2.2.1]heptan-2-imine oxide
PubChem CID23309785
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name(1S,4S)-N,4,7,7-tetramethyl-3-oxobicyclo[2.2.1]heptan-2-imine oxide
SMILESC/[N+]([O-])=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C
InChIInChI=1S/C11H17NO2/c1-10(2)7-5-6-11(10,3)9(13)8(7)12(4)14/h7H,5-6H2,1-4H3/b12-8+/t7-,11-/m1/s1
InChIKeyVCMGIVPDDMGHGE-AIIBGLEGSA-N
XLogP1.59
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,8,8-trimethylbicyclo[3.2.1]octane-2,3,4-trione
CID 13087895
(1R,3E,4S)-3-hydroxyimino-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 7271809
(1R,3Z,4R)-1,7,7-trimethyl-3-[(2Z)-2-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]ethylidene]bicyclo[2.2.1]heptan-2-one
CID 98103030
(3E)-1,7,7-trimethyl-3-(methylhydrazinylidene)bicyclo[2.2.1]heptan-2-one
CID 102377379
(1S,3Z,4R)-3-ethylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 7158988
(3E)-3-ethylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 59931498
(1S,3E,4S)-3-(hydroxymethylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 98129061
benzene;bis(1,7,7-trimethyl-3-methylidenebicyclo[2.2.1]heptan-2-one)
CID 159226185
(1S,3Z,4S)-3-(aminomethylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 98102644
(3Z)-1,7,7-trimethyl-3-[[(Z)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]sulfanylmethylidene]bicyclo[2.2.1]heptan-2-one
CID 5473319
(1R,3Z,4S)-1,7,7-trimethyl-3-[(3Z)-3-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]propylidene]bicyclo[2.2.1]heptan-2-one
CID 93474253
(1R,4S)-1,7,7-trimethyl-3-(2-methylpropylimino)bicyclo[2.2.1]heptan-2-one
CID 10262951

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-N,4,7,7-tetramethyl-3-oxobicyclo[2.2.1]heptan-2-imine oxide?
The IUPAC name of (1S,4S)-N,4,7,7-tetramethyl-3-oxobicyclo[2.2.1]heptan-2-imine oxide (CID 23309785) is (1S,4S)-N,4,7,7-tetramethyl-3-oxobicyclo[2.2.1]heptan-2-imine oxide.
What is the SMILES notation for (1S,4S)-N,4,7,7-tetramethyl-3-oxobicyclo[2.2.1]heptan-2-imine oxide?
The canonical SMILES for (1S,4S)-N,4,7,7-tetramethyl-3-oxobicyclo[2.2.1]heptan-2-imine oxide is C/[N+]([O-])=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C.
What is the InChIKey of (1S,4S)-N,4,7,7-tetramethyl-3-oxobicyclo[2.2.1]heptan-2-imine oxide?
The InChIKey is VCMGIVPDDMGHGE-AIIBGLEGSA-N. The full InChI is InChI=1S/C11H17NO2/c1-10(2)7-5-6-11(10,3)9(13)8(7)12(4)14/h7H,5-6H2,1-4H3/b12-8+/t7-,11-/m1/s1.
What are the key properties of (1S,4S)-N,4,7,7-tetramethyl-3-oxobicyclo[2.2.1]heptan-2-imine oxide?
(1S,4S)-N,4,7,7-tetramethyl-3-oxobicyclo[2.2.1]heptan-2-imine oxide has a molecular weight of 195.26 g/mol, XLogP of 1.59, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-N,4,7,7-tetramethyl-3-oxobicyclo[2.2.1]heptan-2-imine oxide is sourced from PubChem (CID 23309785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).