(2E)-2-hydroxyimino-4,5,5,7-tetramethyl-3,4-dihydroinden-1-one

C13H17NO2 — CID 87315844

IUPAC(2E)-2-hydroxyimino-4,5,5,7-tetramethyl-3,4-dihydroinden-1-one
SMILESCC1=CC(C)(C)C(C)C2=C1C(=O)/C(=N/O)C2
InChIInChI=1S/C13H17NO2/c1-7-6-13(3,4)8(2)9-5-10(14-16)12(15)11(7)9/h6,8,16H,5H2,1-4H3/b14-10+
InChIKeyHYYGWOFFAXXJKH-GXDHUFHOSA-N
MW219.28 g/mol
LogP2.71
Rot. Bonds

About (2E)-2-hydroxyimino-4,5,5,7-tetramethyl-3,4-dihydroinden-1-one

(2E)-2-hydroxyimino-4,5,5,7-tetramethyl-3,4-dihydroinden-1-one (PubChem CID 87315844) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (2E)-2-hydroxyimino-4,5,5,7-tetramethyl-3,4-dihydroinden-1-one.

Molecular Properties

Compound Name(2E)-2-hydroxyimino-4,5,5,7-tetramethyl-3,4-dihydroinden-1-one
PubChem CID87315844
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(2E)-2-hydroxyimino-4,5,5,7-tetramethyl-3,4-dihydroinden-1-one
SMILESCC1=CC(C)(C)C(C)C2=C1C(=O)/C(=N/O)C2
InChIInChI=1S/C13H17NO2/c1-7-6-13(3,4)8(2)9-5-10(14-16)12(15)11(7)9/h6,8,16H,5H2,1-4H3/b14-10+
InChIKeyHYYGWOFFAXXJKH-GXDHUFHOSA-N
XLogP2.71
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.71
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

17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one
CID 44356624
(8R,9S,10R,13S)-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one
CID 71449076
20-Hydroxyiminopregna-4,14,16-trien-3-one
CID 129661603
3-Oxime Estra-4,9,11-triene-3,17-dione
CID 134990961
6-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-2,2-dimethyl-5-methylidenecyclohex-3-en-1-one
CID 59808979
2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3,4,6,6-tetramethylcyclohex-2-en-1-one
CID 59808980
(6Z)-6-hydroxyimino-4-pentylcyclohex-2-en-1-one
CID 88025941
6-[(Z)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-2,2-dimethyl-5-methylidenecyclohex-3-en-1-one
CID 90865846
2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3,4,6,6-tetramethylcyclohex-2-en-1-one
CID 91590572
(5S)-1-(3-hydroxyiminopropyl)-2,5,7-trimethylspiro[5H-indene-6,1'-cyclopropane]-4-one
CID 118440026
5,6-diethyl-2-hydroxyimino-3a,4-dihydro-3H-inden-1-one
CID 141052797
2-Hydroxyimino-4,5,5,7-tetramethyl-3,4-dihydroinden-1-one
CID 141615314

Frequently Asked Questions

What is the IUPAC name of (2E)-2-hydroxyimino-4,5,5,7-tetramethyl-3,4-dihydroinden-1-one?
The IUPAC name of (2E)-2-hydroxyimino-4,5,5,7-tetramethyl-3,4-dihydroinden-1-one (CID 87315844) is (2E)-2-hydroxyimino-4,5,5,7-tetramethyl-3,4-dihydroinden-1-one.
What is the SMILES notation for (2E)-2-hydroxyimino-4,5,5,7-tetramethyl-3,4-dihydroinden-1-one?
The canonical SMILES for (2E)-2-hydroxyimino-4,5,5,7-tetramethyl-3,4-dihydroinden-1-one is CC1=CC(C)(C)C(C)C2=C1C(=O)/C(=N/O)C2.
What is the InChIKey of (2E)-2-hydroxyimino-4,5,5,7-tetramethyl-3,4-dihydroinden-1-one?
The InChIKey is HYYGWOFFAXXJKH-GXDHUFHOSA-N. The full InChI is InChI=1S/C13H17NO2/c1-7-6-13(3,4)8(2)9-5-10(14-16)12(15)11(7)9/h6,8,16H,5H2,1-4H3/b14-10+.
What are the key properties of (2E)-2-hydroxyimino-4,5,5,7-tetramethyl-3,4-dihydroinden-1-one?
(2E)-2-hydroxyimino-4,5,5,7-tetramethyl-3,4-dihydroinden-1-one has a molecular weight of 219.28 g/mol, XLogP of 2.71, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-hydroxyimino-4,5,5,7-tetramethyl-3,4-dihydroinden-1-one is sourced from PubChem (CID 87315844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).