(2E)-5-tert-butyl-2-hydroxyimino-3H-inden-1-one

C13H15NO2 — CID 24777654

IUPAC(2E)-5-tert-butyl-2-hydroxyimino-3H-inden-1-one
SMILESCC(C)(C)c1ccc2c(c1)C/C(=N\O)C2=O
InChIInChI=1S/C13H15NO2/c1-13(2,3)9-4-5-10-8(6-9)7-11(14-16)12(10)15/h4-6,16H,7H2,1-3H3/b14-11+
InChIKeyHUNDNUDWZDAFTD-SDNWHVSQSA-N
MW217.27 g/mol
LogP2.55
Rot. Bonds

About (2E)-5-tert-butyl-2-hydroxyimino-3H-inden-1-one

(2E)-5-tert-butyl-2-hydroxyimino-3H-inden-1-one (PubChem CID 24777654) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is (2E)-5-tert-butyl-2-hydroxyimino-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-5-tert-butyl-2-hydroxyimino-3H-inden-1-one
PubChem CID24777654
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name(2E)-5-tert-butyl-2-hydroxyimino-3H-inden-1-one
SMILESCC(C)(C)c1ccc2c(c1)C/C(=N\O)C2=O
InChIInChI=1S/C13H15NO2/c1-13(2,3)9-4-5-10-8(6-9)7-11(14-16)12(10)15/h4-6,16H,7H2,1-3H3/b14-11+
InChIKeyHUNDNUDWZDAFTD-SDNWHVSQSA-N
XLogP2.55
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.55
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'}

Analyze (2E)-5-tert-butyl-2-hydroxyimino-3H-inden-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E)-5-ethyl-2-hydroxyimino-3H-inden-1-one
CID 172957517
(NZ)-N-(5-tert-butyl-2,3-dihydroinden-1-ylidene)hydroxylamine
CID 58826807
(2E)-6-chloro-2-hydroxyimino-3H-inden-1-one
CID 91621228
5-(4-acetylphenyl)sulfanyl-2-hydroxyimino-3H-inden-1-one
CID 144797795
2-hydroxyimino-5-morpholin-4-yl-3H-inden-1-one
CID 141128929
(2Z)-2-hydroxyimino-6-propyl-3H-inden-1-one
CID 19710247
(2Z)-2-hydroxyimino-6-(trifluoromethoxy)-3H-inden-1-one
CID 142618664
(2E)-2-hydroxyimino-6-methoxy-3,4-dihydronaphthalen-1-one
CID 6412519
2-hydroxyimino-6-methoxy-3H-inden-1-one;6-methoxy-2,3-dihydroinden-1-one
CID 130407306
3-tert-butylbicyclo[4.2.0]octa-1(6),2,4-triene
CID 15438926
6-tert-butyl-2,3-dimethylidene-1H-indene
CID 58981235
5-tert-butyl-2-[[4-(dimethylamino)phenyl]methylidene]-3H-inden-1-one
CID 165341499

Frequently Asked Questions

What is the IUPAC name of (2E)-5-tert-butyl-2-hydroxyimino-3H-inden-1-one?
The IUPAC name of (2E)-5-tert-butyl-2-hydroxyimino-3H-inden-1-one (CID 24777654) is (2E)-5-tert-butyl-2-hydroxyimino-3H-inden-1-one.
What is the SMILES notation for (2E)-5-tert-butyl-2-hydroxyimino-3H-inden-1-one?
The canonical SMILES for (2E)-5-tert-butyl-2-hydroxyimino-3H-inden-1-one is CC(C)(C)c1ccc2c(c1)C/C(=N\O)C2=O.
What is the InChIKey of (2E)-5-tert-butyl-2-hydroxyimino-3H-inden-1-one?
The InChIKey is HUNDNUDWZDAFTD-SDNWHVSQSA-N. The full InChI is InChI=1S/C13H15NO2/c1-13(2,3)9-4-5-10-8(6-9)7-11(14-16)12(10)15/h4-6,16H,7H2,1-3H3/b14-11+.
What are the key properties of (2E)-5-tert-butyl-2-hydroxyimino-3H-inden-1-one?
(2E)-5-tert-butyl-2-hydroxyimino-3H-inden-1-one has a molecular weight of 217.27 g/mol, XLogP of 2.55, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-tert-butyl-2-hydroxyimino-3H-inden-1-one is sourced from PubChem (CID 24777654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).