6,7-dimethoxy-2-methyl-3H-isoquinolin-2-ium-4-one

C12H14NO3+ — CID 102273979

IUPAC6,7-dimethoxy-2-methyl-3H-isoquinolin-2-ium-4-one
SMILESCOc1cc2c(cc1OC)C(=O)C[N+](C)=C2
InChIInChI=1S/C12H14NO3/c1-13-6-8-4-11(15-2)12(16-3)5-9(8)10(14)7-13/h4-6H,7H2,1-3H3/q+1
InChIKeyXGVDXBBJXPWYPB-UHFFFAOYSA-N
MW220.25 g/mol
LogP0.96
Rot. Bonds2

About 6,7-dimethoxy-2-methyl-3H-isoquinolin-2-ium-4-one

6,7-dimethoxy-2-methyl-3H-isoquinolin-2-ium-4-one (PubChem CID 102273979) has the molecular formula C12H14NO3+ and a molecular weight of 220.25 g/mol. Its IUPAC name is 6,7-dimethoxy-2-methyl-3H-isoquinolin-2-ium-4-one.

Molecular Properties

Compound Name6,7-dimethoxy-2-methyl-3H-isoquinolin-2-ium-4-one
PubChem CID102273979
Molecular FormulaC12H14NO3+
Molecular Weight220.25 g/mol
Exact Mass220.10
IUPAC Name6,7-dimethoxy-2-methyl-3H-isoquinolin-2-ium-4-one
SMILESCOc1cc2c(cc1OC)C(=O)C[N+](C)=C2
InChIInChI=1S/C12H14NO3/c1-13-6-8-4-11(15-2)12(16-3)5-9(8)10(14)7-13/h4-6H,7H2,1-3H3/q+1
InChIKeyXGVDXBBJXPWYPB-UHFFFAOYSA-N
XLogP0.96
TPSA38.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

7,8-dimethoxy-1-oxo-3-benzothiepine-4-carboxylic acid
CID 140971052
5-methoxy-6-methylinden-1-one
CID 130031132
5,5',6,6'-tetramethoxy-2,2'-spirobi[indene]-1,1',3,3'-tetrone
CID 10834548
2,3-dimethoxy-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one
CID 62934537
(3S)-5,6-dimethoxy-3-methyl-2,3-dihydroinden-1-one
CID 18445644
5,6-dimethoxy-3-methyl-2,3-dihydroinden-1-one
CID 605781
6,7-dimethoxy-1,2-dimethyl-1,3-dihydroisoquinolin-4-one
CID 134913587
5-ethoxy-6-methoxy-2,3-dihydroinden-1-one
CID 14635993
4,7,11,15,19,23,27,31,35,39,43,45,47,49,51,53,55,57,59,61,63,66-docosamethoxydodecacyclo[40.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33.234,37.238,41]hexahexaconta-1(44),2,4,6(64),7,9(63),10(62),11,13(61),14(60),15,17(59),18(58),19,21(57),22(56),23,25(55),26,28,30,32,34,36,38,40,42,45,47,49,51,53,65-tritriacontaene
CID 177477117
5,6-dimethoxy-3,8-dihydrocyclobuta[b]naphthalene-1,2-dione
CID 10752785
2,3,6,7-tetramethoxy-9,10-dihydrophenanthrene
CID 848565
6,7-dimethoxy-1-methyl-2,3-dihydroquinolin-4-one
CID 82276318

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-methyl-3H-isoquinolin-2-ium-4-one?
The IUPAC name of 6,7-dimethoxy-2-methyl-3H-isoquinolin-2-ium-4-one (CID 102273979) is 6,7-dimethoxy-2-methyl-3H-isoquinolin-2-ium-4-one.
What is the SMILES notation for 6,7-dimethoxy-2-methyl-3H-isoquinolin-2-ium-4-one?
The canonical SMILES for 6,7-dimethoxy-2-methyl-3H-isoquinolin-2-ium-4-one is COc1cc2c(cc1OC)C(=O)C[N+](C)=C2.
What is the InChIKey of 6,7-dimethoxy-2-methyl-3H-isoquinolin-2-ium-4-one?
The InChIKey is XGVDXBBJXPWYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14NO3/c1-13-6-8-4-11(15-2)12(16-3)5-9(8)10(14)7-13/h4-6H,7H2,1-3H3/q+1.
What are the key properties of 6,7-dimethoxy-2-methyl-3H-isoquinolin-2-ium-4-one?
6,7-dimethoxy-2-methyl-3H-isoquinolin-2-ium-4-one has a molecular weight of 220.25 g/mol, XLogP of 0.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-methyl-3H-isoquinolin-2-ium-4-one is sourced from PubChem (CID 102273979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).