2-hydroxyimino-6-methoxy-3H-inden-1-one;6-methoxy-2,3-dihydroinden-1-one

C20H19NO5 — CID 130407306

IUPAC2-hydroxyimino-6-methoxy-3H-inden-1-one;6-methoxy-2,3-dihydroinden-1-one
SMILESCOc1ccc2c(c1)C(=O)C(=NO)C2.COc1ccc2c(c1)C(=O)CC2
InChIInChI=1S/C10H9NO3.C10H10O2/c1-14-7-3-2-6-4-9(11-13)10(12)8(6)5-7;1-12-8-4-2-7-3-5-10(11)9(7)6-8/h2-3,5,13H,4H2,1H3;2,4,6H,3,5H2,1H3
InChIKeyUQIHOQBGLBGGFS-UHFFFAOYSA-N
MW353.37 g/mol
LogP3.09
Rot. Bonds2

About 2-hydroxyimino-6-methoxy-3H-inden-1-one;6-methoxy-2,3-dihydroinden-1-one

2-hydroxyimino-6-methoxy-3H-inden-1-one;6-methoxy-2,3-dihydroinden-1-one (PubChem CID 130407306) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is 2-hydroxyimino-6-methoxy-3H-inden-1-one;6-methoxy-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-hydroxyimino-6-methoxy-3H-inden-1-one;6-methoxy-2,3-dihydroinden-1-one
PubChem CID130407306
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Name2-hydroxyimino-6-methoxy-3H-inden-1-one;6-methoxy-2,3-dihydroinden-1-one
SMILESCOc1ccc2c(c1)C(=O)C(=NO)C2.COc1ccc2c(c1)C(=O)CC2
InChIInChI=1S/C10H9NO3.C10H10O2/c1-14-7-3-2-6-4-9(11-13)10(12)8(6)5-7;1-12-8-4-2-7-3-5-10(11)9(7)6-8/h2-3,5,13H,4H2,1H3;2,4,6H,3,5H2,1H3
InChIKeyUQIHOQBGLBGGFS-UHFFFAOYSA-N
XLogP3.09
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-hydroxyimino-6-methoxy-3H-inden-1-one;6-methoxy-2,3-dihydroinden-1-one?
The IUPAC name of 2-hydroxyimino-6-methoxy-3H-inden-1-one;6-methoxy-2,3-dihydroinden-1-one (CID 130407306) is 2-hydroxyimino-6-methoxy-3H-inden-1-one;6-methoxy-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-hydroxyimino-6-methoxy-3H-inden-1-one;6-methoxy-2,3-dihydroinden-1-one?
The canonical SMILES for 2-hydroxyimino-6-methoxy-3H-inden-1-one;6-methoxy-2,3-dihydroinden-1-one is COc1ccc2c(c1)C(=O)C(=NO)C2.COc1ccc2c(c1)C(=O)CC2.
What is the InChIKey of 2-hydroxyimino-6-methoxy-3H-inden-1-one;6-methoxy-2,3-dihydroinden-1-one?
The InChIKey is UQIHOQBGLBGGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3.C10H10O2/c1-14-7-3-2-6-4-9(11-13)10(12)8(6)5-7;1-12-8-4-2-7-3-5-10(11)9(7)6-8/h2-3,5,13H,4H2,1H3;2,4,6H,3,5H2,1H3.
What are the key properties of 2-hydroxyimino-6-methoxy-3H-inden-1-one;6-methoxy-2,3-dihydroinden-1-one?
2-hydroxyimino-6-methoxy-3H-inden-1-one;6-methoxy-2,3-dihydroinden-1-one has a molecular weight of 353.37 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyimino-6-methoxy-3H-inden-1-one;6-methoxy-2,3-dihydroinden-1-one is sourced from PubChem (CID 130407306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).