(2E)-1-[(1S,2R,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]-2-hydroxyiminopropan-1-one

C12H19NO2 — CID 177444300

IUPAC(2E)-1-[(1S,2R,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]-2-hydroxyiminopropan-1-one
SMILESC/C(=N\O)C(=O)[C@@H]1[C@H]2CC[C@H](C2)C1(C)C
InChIInChI=1S/C12H19NO2/c1-7(13-15)11(14)10-8-4-5-9(6-8)12(10,2)3/h8-10,15H,4-6H2,1-3H3/b13-7+/t8-,9+,10-/m0/s1
InChIKeyJYTLRDCFKYASEK-BHYZRTMFSA-N
MW209.29 g/mol
LogP2.48
Rot. Bonds2

About (2E)-1-[(1S,2R,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]-2-hydroxyiminopropan-1-one

(2E)-1-[(1S,2R,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]-2-hydroxyiminopropan-1-one (PubChem CID 177444300) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is (2E)-1-[(1S,2R,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]-2-hydroxyiminopropan-1-one.

Molecular Properties

Compound Name(2E)-1-[(1S,2R,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]-2-hydroxyiminopropan-1-one
PubChem CID177444300
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name(2E)-1-[(1S,2R,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]-2-hydroxyiminopropan-1-one
SMILESC/C(=N\O)C(=O)[C@@H]1[C@H]2CC[C@H](C2)C1(C)C
InChIInChI=1S/C12H19NO2/c1-7(13-15)11(14)10-8-4-5-9(6-8)12(10,2)3/h8-10,15H,4-6H2,1-3H3/b13-7+/t8-,9+,10-/m0/s1
InChIKeyJYTLRDCFKYASEK-BHYZRTMFSA-N
XLogP2.48
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.48
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

1-[(1S,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone
CID 98051573
(E)-5-[(1S,2R,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]pent-3-en-2-one
CID 19181326
(1S,2S,3S,4R)-2-methylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 7096076
(1S,3R,4R)-2,2,3-trimethylbicyclo[2.2.1]heptane
CID 14744268
[acetyloxy-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl] acetate
CID 14335936
3-[(1R,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]propanoic acid
CID 14779202
5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-methylpentan-2-one
CID 71319236
dimethyl (1R,2R,3S,4S)-2-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 11876864
(1R,2R,4S)-3,3-dimethylbicyclo[2.2.1]heptan-2-amine;hydrochloride
CID 164833462
acetic acid;7,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 71385260
2-[(1S,2R,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanol
CID 102267718
[(E)-4-(2,3-dimethyl-2-bicyclo[2.2.1]heptanyl)but-3-en-2-yl] acetate
CID 20829162

Frequently Asked Questions

What is the IUPAC name of (2E)-1-[(1S,2R,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]-2-hydroxyiminopropan-1-one?
The IUPAC name of (2E)-1-[(1S,2R,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]-2-hydroxyiminopropan-1-one (CID 177444300) is (2E)-1-[(1S,2R,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]-2-hydroxyiminopropan-1-one.
What is the SMILES notation for (2E)-1-[(1S,2R,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]-2-hydroxyiminopropan-1-one?
The canonical SMILES for (2E)-1-[(1S,2R,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]-2-hydroxyiminopropan-1-one is C/C(=N\O)C(=O)[C@@H]1[C@H]2CC[C@H](C2)C1(C)C.
What is the InChIKey of (2E)-1-[(1S,2R,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]-2-hydroxyiminopropan-1-one?
The InChIKey is JYTLRDCFKYASEK-BHYZRTMFSA-N. The full InChI is InChI=1S/C12H19NO2/c1-7(13-15)11(14)10-8-4-5-9(6-8)12(10,2)3/h8-10,15H,4-6H2,1-3H3/b13-7+/t8-,9+,10-/m0/s1.
What are the key properties of (2E)-1-[(1S,2R,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]-2-hydroxyiminopropan-1-one?
(2E)-1-[(1S,2R,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]-2-hydroxyiminopropan-1-one has a molecular weight of 209.29 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-[(1S,2R,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]-2-hydroxyiminopropan-1-one is sourced from PubChem (CID 177444300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).