(1R,3E,4S)-3-hydroxyimino-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C10H15NO2 — CID 7271809

IUPAC(1R,3E,4S)-3-hydroxyimino-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=N/O
InChIInChI=1S/C10H15NO2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11-13/h6,13H,4-5H2,1-3H3/b11-7+/t6-,10+/m1/s1
InChIKeyYRNPDSREMSMKIY-ULHYPVSZSA-N
MW181.23 g/mol
LogP1.84
Rot. Bonds

About (1R,3E,4S)-3-hydroxyimino-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

(1R,3E,4S)-3-hydroxyimino-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 7271809) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is (1R,3E,4S)-3-hydroxyimino-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1R,3E,4S)-3-hydroxyimino-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID7271809
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name(1R,3E,4S)-3-hydroxyimino-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=N/O
InChIInChI=1S/C10H15NO2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11-13/h6,13H,4-5H2,1-3H3/b11-7+/t6-,10+/m1/s1
InChIKeyYRNPDSREMSMKIY-ULHYPVSZSA-N
XLogP1.84
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 51.84
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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Frequently Asked Questions

What is the IUPAC name of (1R,3E,4S)-3-hydroxyimino-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1R,3E,4S)-3-hydroxyimino-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 7271809) is (1R,3E,4S)-3-hydroxyimino-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1R,3E,4S)-3-hydroxyimino-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1R,3E,4S)-3-hydroxyimino-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=N/O.
What is the InChIKey of (1R,3E,4S)-3-hydroxyimino-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is YRNPDSREMSMKIY-ULHYPVSZSA-N. The full InChI is InChI=1S/C10H15NO2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11-13/h6,13H,4-5H2,1-3H3/b11-7+/t6-,10+/m1/s1.
What are the key properties of (1R,3E,4S)-3-hydroxyimino-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
(1R,3E,4S)-3-hydroxyimino-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 181.23 g/mol, XLogP of 1.84, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3E,4S)-3-hydroxyimino-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 7271809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).