7-methoxy-1,3-dimethylisochromenylium

C12H13O2+ — CID 86217886

IUPAC7-methoxy-1,3-dimethylisochromenylium
SMILESCOc1ccc2cc(C)[o+]c(C)c2c1
InChIInChI=1S/C12H13O2/c1-8-6-10-4-5-11(13-3)7-12(10)9(2)14-8/h4-7H,1-3H3/q+1
InChIKeyPRYYFMSHPOMFIS-UHFFFAOYSA-N
MW189.23 g/mol
LogP3.34
Rot. Bonds1

About 7-methoxy-1,3-dimethylisochromenylium

7-methoxy-1,3-dimethylisochromenylium (PubChem CID 86217886) has the molecular formula C12H13O2+ and a molecular weight of 189.23 g/mol. Its IUPAC name is 7-methoxy-1,3-dimethylisochromenylium.

Molecular Properties

Compound Name7-methoxy-1,3-dimethylisochromenylium
PubChem CID86217886
Molecular FormulaC12H13O2+
Molecular Weight189.23 g/mol
Exact Mass189.09
IUPAC Name7-methoxy-1,3-dimethylisochromenylium
SMILESCOc1ccc2cc(C)[o+]c(C)c2c1
InChIInChI=1S/C12H13O2/c1-8-6-10-4-5-11(13-3)7-12(10)9(2)14-8/h4-7H,1-3H3/q+1
InChIKeyPRYYFMSHPOMFIS-UHFFFAOYSA-N
XLogP3.34
TPSA20.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.23
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7,20-dimethoxyhexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaene
CID 58411039
7-methoxy-1-(7-methoxy-2-methylnaphthalen-1-yl)-2-methylnaphthalene
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1,3,7-trimethoxynaphthalene
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7-methoxy-3-methylnaphthalen-1-ol
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1-chloro-7-methoxy-3-methylnaphthalene
CID 10703511
1,2-bis(7-methoxy-3-methylisoquinolin-1-yl)hydrazine
CID 10407059
2,6-dimethoxy-1-methylnaphthalene
CID 68950467
7-methoxy-1-methyl-3-phenylnaphthalene
CID 53497213
2,4-bis(4-methoxyphenyl)-6-methylpyrylium perchlorate
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9-chloro-2-methoxyanthracene
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9-bromo-2-methoxyanthracene
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CID 173307400

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-1,3-dimethylisochromenylium?
The IUPAC name of 7-methoxy-1,3-dimethylisochromenylium (CID 86217886) is 7-methoxy-1,3-dimethylisochromenylium.
What is the SMILES notation for 7-methoxy-1,3-dimethylisochromenylium?
The canonical SMILES for 7-methoxy-1,3-dimethylisochromenylium is COc1ccc2cc(C)[o+]c(C)c2c1.
What is the InChIKey of 7-methoxy-1,3-dimethylisochromenylium?
The InChIKey is PRYYFMSHPOMFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13O2/c1-8-6-10-4-5-11(13-3)7-12(10)9(2)14-8/h4-7H,1-3H3/q+1.
What are the key properties of 7-methoxy-1,3-dimethylisochromenylium?
7-methoxy-1,3-dimethylisochromenylium has a molecular weight of 189.23 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-1,3-dimethylisochromenylium is sourced from PubChem (CID 86217886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).