(1R,5R,7E)-7-hydroxyimino-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one

C10H13NO2 — CID 142022699

IUPAC(1R,5R,7E)-7-hydroxyimino-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
SMILESCC1=CC(=O)[C@H]2/C(=N/O)[C@H]1C2(C)C
InChIInChI=1S/C10H13NO2/c1-5-4-6(12)8-9(11-13)7(5)10(8,2)3/h4,7-8,13H,1-3H3/b11-9+/t7-,8-/m0/s1
InChIKeyGAFREJHOGXRDHN-JZGIUJARSA-N
MW179.22 g/mol
LogP1.62
Rot. Bonds

About (1R,5R,7E)-7-hydroxyimino-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one

(1R,5R,7E)-7-hydroxyimino-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one (PubChem CID 142022699) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is (1R,5R,7E)-7-hydroxyimino-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one.

Molecular Properties

Compound Name(1R,5R,7E)-7-hydroxyimino-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
PubChem CID142022699
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name(1R,5R,7E)-7-hydroxyimino-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
SMILESCC1=CC(=O)[C@H]2/C(=N/O)[C@H]1C2(C)C
InChIInChI=1S/C10H13NO2/c1-5-4-6(12)8-9(11-13)7(5)10(8,2)3/h4,7-8,13H,1-3H3/b11-9+/t7-,8-/m0/s1
InChIKeyGAFREJHOGXRDHN-JZGIUJARSA-N
XLogP1.62
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of (1R,5R,7E)-7-hydroxyimino-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one?
The IUPAC name of (1R,5R,7E)-7-hydroxyimino-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one (CID 142022699) is (1R,5R,7E)-7-hydroxyimino-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one.
What is the SMILES notation for (1R,5R,7E)-7-hydroxyimino-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one?
The canonical SMILES for (1R,5R,7E)-7-hydroxyimino-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one is CC1=CC(=O)[C@H]2/C(=N/O)[C@H]1C2(C)C.
What is the InChIKey of (1R,5R,7E)-7-hydroxyimino-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one?
The InChIKey is GAFREJHOGXRDHN-JZGIUJARSA-N. The full InChI is InChI=1S/C10H13NO2/c1-5-4-6(12)8-9(11-13)7(5)10(8,2)3/h4,7-8,13H,1-3H3/b11-9+/t7-,8-/m0/s1.
What are the key properties of (1R,5R,7E)-7-hydroxyimino-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one?
(1R,5R,7E)-7-hydroxyimino-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one has a molecular weight of 179.22 g/mol, XLogP of 1.62, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,7E)-7-hydroxyimino-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one is sourced from PubChem (CID 142022699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).