(1S,3Z,5S)-3-hydroxyimino-6,6-dimethylbicyclo[3.1.1]heptan-2-one

C9H13NO2 — CID 98513300

IUPAC(1S,3Z,5S)-3-hydroxyimino-6,6-dimethylbicyclo[3.1.1]heptan-2-one
SMILESCC1(C)[C@@H]2C/C(=N/O)C(=O)[C@H]1C2
InChIInChI=1S/C9H13NO2/c1-9(2)5-3-6(9)8(11)7(4-5)10-12/h5-6,12H,3-4H2,1-2H3/b10-7-/t5-,6+/m0/s1
InChIKeyOIKZDVAJIRWRTP-MZWUOHRUSA-N
MW167.21 g/mol
LogP1.45
Rot. Bonds

About (1S,3Z,5S)-3-hydroxyimino-6,6-dimethylbicyclo[3.1.1]heptan-2-one

(1S,3Z,5S)-3-hydroxyimino-6,6-dimethylbicyclo[3.1.1]heptan-2-one (PubChem CID 98513300) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is (1S,3Z,5S)-3-hydroxyimino-6,6-dimethylbicyclo[3.1.1]heptan-2-one.

Molecular Properties

Compound Name(1S,3Z,5S)-3-hydroxyimino-6,6-dimethylbicyclo[3.1.1]heptan-2-one
PubChem CID98513300
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name(1S,3Z,5S)-3-hydroxyimino-6,6-dimethylbicyclo[3.1.1]heptan-2-one
SMILESCC1(C)[C@@H]2C/C(=N/O)C(=O)[C@H]1C2
InChIInChI=1S/C9H13NO2/c1-9(2)5-3-6(9)8(11)7(4-5)10-12/h5-6,12H,3-4H2,1-2H3/b10-7-/t5-,6+/m0/s1
InChIKeyOIKZDVAJIRWRTP-MZWUOHRUSA-N
XLogP1.45
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', '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

(3E)-3-ethylidene-6,6-dimethylbicyclo[3.1.1]heptan-2-one
CID 21058764
ethyl (2Z)-2-(6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanylidene)-2-hydroxyacetate
CID 66766655
(1R,3R,5R)-3-hydroxy-6,6-dimethylbicyclo[3.1.1]heptan-2-one
CID 51346405
(1S,2R,5S)-3-hydroxyimino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
CID 23268112
(1S,2R,3E,5S)-3-hydroxyimino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
CID 14570352
N-[(1R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]hydroxylamine
CID 6708629
(1R,2R,3E,5R)-3-hydroxyimino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
CID 139206266
[(E)-(6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanylidene)amino] N-ethylcarbamate
CID 6224370
(1S)-6,6-dimethylbicyclo[3.1.1]heptan-2-one
CID 58065052
(4R)-4,7,7-trimethylbicyclo[4.1.1]octan-3-one
CID 130612042
[(E)-(6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanylidene)amino] N-(4-methylphenyl)carbamate
CID 45100292
3-hydroxy-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
CID 130038022

Frequently Asked Questions

What is the IUPAC name of (1S,3Z,5S)-3-hydroxyimino-6,6-dimethylbicyclo[3.1.1]heptan-2-one?
The IUPAC name of (1S,3Z,5S)-3-hydroxyimino-6,6-dimethylbicyclo[3.1.1]heptan-2-one (CID 98513300) is (1S,3Z,5S)-3-hydroxyimino-6,6-dimethylbicyclo[3.1.1]heptan-2-one.
What is the SMILES notation for (1S,3Z,5S)-3-hydroxyimino-6,6-dimethylbicyclo[3.1.1]heptan-2-one?
The canonical SMILES for (1S,3Z,5S)-3-hydroxyimino-6,6-dimethylbicyclo[3.1.1]heptan-2-one is CC1(C)[C@@H]2C/C(=N/O)C(=O)[C@H]1C2.
What is the InChIKey of (1S,3Z,5S)-3-hydroxyimino-6,6-dimethylbicyclo[3.1.1]heptan-2-one?
The InChIKey is OIKZDVAJIRWRTP-MZWUOHRUSA-N. The full InChI is InChI=1S/C9H13NO2/c1-9(2)5-3-6(9)8(11)7(4-5)10-12/h5-6,12H,3-4H2,1-2H3/b10-7-/t5-,6+/m0/s1.
What are the key properties of (1S,3Z,5S)-3-hydroxyimino-6,6-dimethylbicyclo[3.1.1]heptan-2-one?
(1S,3Z,5S)-3-hydroxyimino-6,6-dimethylbicyclo[3.1.1]heptan-2-one has a molecular weight of 167.21 g/mol, XLogP of 1.45, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3Z,5S)-3-hydroxyimino-6,6-dimethylbicyclo[3.1.1]heptan-2-one is sourced from PubChem (CID 98513300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).