N-methyl-N-[(1S,5R)-5,8,8-trimethyl-4-oxo-2-bicyclo[3.2.1]oct-2-enyl]nitrous amide

C12H18N2O2 — CID 7159546

IUPACN-methyl-N-[(1S,5R)-5,8,8-trimethyl-4-oxo-2-bicyclo[3.2.1]oct-2-enyl]nitrous amide
SMILESCN(N=O)C1=CC(=O)[C@]2(C)CC[C@H]1C2(C)C
InChIInChI=1S/C12H18N2O2/c1-11(2)8-5-6-12(11,3)10(15)7-9(8)14(4)13-16/h7-8H,5-6H2,1-4H3/t8-,12+/m1/s1
InChIKeyXIXAPCKYCBFXNO-PELKAZGASA-N
MW222.29 g/mol
LogP2.51
Rot. Bonds2

About N-methyl-N-[(1S,5R)-5,8,8-trimethyl-4-oxo-2-bicyclo[3.2.1]oct-2-enyl]nitrous amide

N-methyl-N-[(1S,5R)-5,8,8-trimethyl-4-oxo-2-bicyclo[3.2.1]oct-2-enyl]nitrous amide (PubChem CID 7159546) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is N-methyl-N-[(1S,5R)-5,8,8-trimethyl-4-oxo-2-bicyclo[3.2.1]oct-2-enyl]nitrous amide.

Molecular Properties

Compound NameN-methyl-N-[(1S,5R)-5,8,8-trimethyl-4-oxo-2-bicyclo[3.2.1]oct-2-enyl]nitrous amide
PubChem CID7159546
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC NameN-methyl-N-[(1S,5R)-5,8,8-trimethyl-4-oxo-2-bicyclo[3.2.1]oct-2-enyl]nitrous amide
SMILESCN(N=O)C1=CC(=O)[C@]2(C)CC[C@H]1C2(C)C
InChIInChI=1S/C12H18N2O2/c1-11(2)8-5-6-12(11,3)10(15)7-9(8)14(4)13-16/h7-8H,5-6H2,1-4H3/t8-,12+/m1/s1
InChIKeyXIXAPCKYCBFXNO-PELKAZGASA-N
XLogP2.51
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-methyl-N-[(1S,5R)-5,8,8-trimethyl-4-oxo-2-bicyclo[3.2.1]oct-2-enyl]nitrous amide with MolForge

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Related Compounds

(1S,5R)-1,8,8-trimethyl-4-(methylamino)bicyclo[3.2.1]oct-3-en-2-one
CID 51521347
(1R,5S)-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
CID 7156873
1,7,7-trimethyl-3-[methyl(phenyl)hydrazinylidene]bicyclo[2.2.1]heptan-2-one
CID 3769781
(1S,4S)-N,4,7,7-tetramethyl-3-oxobicyclo[2.2.1]heptan-2-imine oxide
CID 23309785
benzene;bis(1,7,7-trimethyl-3-methylidenebicyclo[2.2.1]heptan-2-one)
CID 159226185
(1R,3E,4S)-3-hydroxyimino-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 7271809
(1R,5S)-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
CID 23310174
1,8,8-trimethylbicyclo[3.2.1]octane-2,3,4-trione
CID 13087895
(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,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
CID 134844623
CID 134844623
(3E)-3-(diphenylhydrazinylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 102191438

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(1S,5R)-5,8,8-trimethyl-4-oxo-2-bicyclo[3.2.1]oct-2-enyl]nitrous amide?
The IUPAC name of N-methyl-N-[(1S,5R)-5,8,8-trimethyl-4-oxo-2-bicyclo[3.2.1]oct-2-enyl]nitrous amide (CID 7159546) is N-methyl-N-[(1S,5R)-5,8,8-trimethyl-4-oxo-2-bicyclo[3.2.1]oct-2-enyl]nitrous amide.
What is the SMILES notation for N-methyl-N-[(1S,5R)-5,8,8-trimethyl-4-oxo-2-bicyclo[3.2.1]oct-2-enyl]nitrous amide?
The canonical SMILES for N-methyl-N-[(1S,5R)-5,8,8-trimethyl-4-oxo-2-bicyclo[3.2.1]oct-2-enyl]nitrous amide is CN(N=O)C1=CC(=O)[C@]2(C)CC[C@H]1C2(C)C.
What is the InChIKey of N-methyl-N-[(1S,5R)-5,8,8-trimethyl-4-oxo-2-bicyclo[3.2.1]oct-2-enyl]nitrous amide?
The InChIKey is XIXAPCKYCBFXNO-PELKAZGASA-N. The full InChI is InChI=1S/C12H18N2O2/c1-11(2)8-5-6-12(11,3)10(15)7-9(8)14(4)13-16/h7-8H,5-6H2,1-4H3/t8-,12+/m1/s1.
What are the key properties of N-methyl-N-[(1S,5R)-5,8,8-trimethyl-4-oxo-2-bicyclo[3.2.1]oct-2-enyl]nitrous amide?
N-methyl-N-[(1S,5R)-5,8,8-trimethyl-4-oxo-2-bicyclo[3.2.1]oct-2-enyl]nitrous amide has a molecular weight of 222.29 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1S,5R)-5,8,8-trimethyl-4-oxo-2-bicyclo[3.2.1]oct-2-enyl]nitrous amide is sourced from PubChem (CID 7159546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).