4-methoxy-5,7-dimethyl-1H-inden-1-ylium-2-one

C12H11O2+ — CID 91223505

IUPAC4-methoxy-5,7-dimethyl-1H-inden-1-ylium-2-one
SMILESCOc1c(C)cc(C)c2c1=CC(=O)[C+]=2
InChIInChI=1S/C12H11O2/c1-7-4-8(2)12(14-3)11-6-9(13)5-10(7)11/h4,6H,1-3H3/q+1
InChIKeySVKKEPCAUURMGJ-UHFFFAOYSA-N
MW187.22 g/mol
LogP0.33
Rot. Bonds1

About 4-methoxy-5,7-dimethyl-1H-inden-1-ylium-2-one

4-methoxy-5,7-dimethyl-1H-inden-1-ylium-2-one (PubChem CID 91223505) has the molecular formula C12H11O2+ and a molecular weight of 187.22 g/mol. Its IUPAC name is 4-methoxy-5,7-dimethyl-1H-inden-1-ylium-2-one.

Molecular Properties

Compound Name4-methoxy-5,7-dimethyl-1H-inden-1-ylium-2-one
PubChem CID91223505
Molecular FormulaC12H11O2+
Molecular Weight187.22 g/mol
Exact Mass187.08
IUPAC Name4-methoxy-5,7-dimethyl-1H-inden-1-ylium-2-one
SMILESCOc1c(C)cc(C)c2c1=CC(=O)[C+]=2
InChIInChI=1S/C12H11O2/c1-7-4-8(2)12(14-3)11-6-9(13)5-10(7)11/h4,6H,1-3H3/q+1
InChIKeySVKKEPCAUURMGJ-UHFFFAOYSA-N
XLogP0.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-5,7-dimethyl-1H-inden-1-ylium-2-one?
The IUPAC name of 4-methoxy-5,7-dimethyl-1H-inden-1-ylium-2-one (CID 91223505) is 4-methoxy-5,7-dimethyl-1H-inden-1-ylium-2-one.
What is the SMILES notation for 4-methoxy-5,7-dimethyl-1H-inden-1-ylium-2-one?
The canonical SMILES for 4-methoxy-5,7-dimethyl-1H-inden-1-ylium-2-one is COc1c(C)cc(C)c2c1=CC(=O)[C+]=2.
What is the InChIKey of 4-methoxy-5,7-dimethyl-1H-inden-1-ylium-2-one?
The InChIKey is SVKKEPCAUURMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11O2/c1-7-4-8(2)12(14-3)11-6-9(13)5-10(7)11/h4,6H,1-3H3/q+1.
What are the key properties of 4-methoxy-5,7-dimethyl-1H-inden-1-ylium-2-one?
4-methoxy-5,7-dimethyl-1H-inden-1-ylium-2-one has a molecular weight of 187.22 g/mol, XLogP of 0.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-5,7-dimethyl-1H-inden-1-ylium-2-one is sourced from PubChem (CID 91223505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).