5,6-diethyl-2-hydroxyimino-3a,4-dihydro-3H-inden-1-one

C13H17NO2 — CID 141052797

IUPAC5,6-diethyl-2-hydroxyimino-3a,4-dihydro-3H-inden-1-one
SMILESCCC1=C(CC)CC2CC(=NO)C(=O)C2=C1
InChIInChI=1S/C13H17NO2/c1-3-8-5-10-7-12(14-16)13(15)11(10)6-9(8)4-2/h6,10,16H,3-5,7H2,1-2H3
InChIKeyAQQOWACYEVMFGB-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.85
Rot. Bonds2

About 5,6-diethyl-2-hydroxyimino-3a,4-dihydro-3H-inden-1-one

5,6-diethyl-2-hydroxyimino-3a,4-dihydro-3H-inden-1-one (PubChem CID 141052797) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 5,6-diethyl-2-hydroxyimino-3a,4-dihydro-3H-inden-1-one.

Molecular Properties

Compound Name5,6-diethyl-2-hydroxyimino-3a,4-dihydro-3H-inden-1-one
PubChem CID141052797
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name5,6-diethyl-2-hydroxyimino-3a,4-dihydro-3H-inden-1-one
SMILESCCC1=C(CC)CC2CC(=NO)C(=O)C2=C1
InChIInChI=1S/C13H17NO2/c1-3-8-5-10-7-12(14-16)13(15)11(10)6-9(8)4-2/h6,10,16H,3-5,7H2,1-2H3
InChIKeyAQQOWACYEVMFGB-UHFFFAOYSA-N
XLogP2.85
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.85
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

(2E)-2-hydroxyimino-4,5,5,7-tetramethyl-3,4-dihydroinden-1-one
CID 87315844
(6Z)-6-hydroxyimino-4-pentylcyclohex-2-en-1-one
CID 88025941
(2E)-2-hydroxyimino-6-methyl-5,6-dihydro-3H-inden-1-one
CID 118358068
2-Hydroxyimino-4,5,5,7-tetramethyl-3,4-dihydroinden-1-one
CID 141615314
(2E)-3-cyclopentyl-1-(9,9-dimethyl-3,4,8,8a-tetrahydrofluoren-2-yl)-2-hydroxyiminopropan-1-one
CID 145280980
(2E)-5-chloro-2-hydroxyimino-7,7a-dihydro-3H-inden-1-one
CID 172922969
6-Hydroxyimino-4-pentylcyclohex-2-en-1-one
CID 173221109

Frequently Asked Questions

What is the IUPAC name of 5,6-diethyl-2-hydroxyimino-3a,4-dihydro-3H-inden-1-one?
The IUPAC name of 5,6-diethyl-2-hydroxyimino-3a,4-dihydro-3H-inden-1-one (CID 141052797) is 5,6-diethyl-2-hydroxyimino-3a,4-dihydro-3H-inden-1-one.
What is the SMILES notation for 5,6-diethyl-2-hydroxyimino-3a,4-dihydro-3H-inden-1-one?
The canonical SMILES for 5,6-diethyl-2-hydroxyimino-3a,4-dihydro-3H-inden-1-one is CCC1=C(CC)CC2CC(=NO)C(=O)C2=C1.
What is the InChIKey of 5,6-diethyl-2-hydroxyimino-3a,4-dihydro-3H-inden-1-one?
The InChIKey is AQQOWACYEVMFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-3-8-5-10-7-12(14-16)13(15)11(10)6-9(8)4-2/h6,10,16H,3-5,7H2,1-2H3.
What are the key properties of 5,6-diethyl-2-hydroxyimino-3a,4-dihydro-3H-inden-1-one?
5,6-diethyl-2-hydroxyimino-3a,4-dihydro-3H-inden-1-one has a molecular weight of 219.28 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethyl-2-hydroxyimino-3a,4-dihydro-3H-inden-1-one is sourced from PubChem (CID 141052797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).