4,5-dimethoxy-1-methyl-2H-isoquinolin-3-one

C12H13NO3 — CID 123546293

IUPAC4,5-dimethoxy-1-methyl-2H-isoquinolin-3-one
SMILESCOc1cccc2c(C)[nH]c(=O)c(OC)c12
InChIInChI=1S/C12H13NO3/c1-7-8-5-4-6-9(15-2)10(8)11(16-3)12(14)13-7/h4-6H,1-3H3,(H,13,14)
InChIKeyIIRRMOWNXWYITD-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.85
Rot. Bonds2

About 4,5-dimethoxy-1-methyl-2H-isoquinolin-3-one

4,5-dimethoxy-1-methyl-2H-isoquinolin-3-one (PubChem CID 123546293) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 4,5-dimethoxy-1-methyl-2H-isoquinolin-3-one.

Molecular Properties

Compound Name4,5-dimethoxy-1-methyl-2H-isoquinolin-3-one
PubChem CID123546293
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name4,5-dimethoxy-1-methyl-2H-isoquinolin-3-one
SMILESCOc1cccc2c(C)[nH]c(=O)c(OC)c12
InChIInChI=1S/C12H13NO3/c1-7-8-5-4-6-9(15-2)10(8)11(16-3)12(14)13-7/h4-6H,1-3H3,(H,13,14)
InChIKeyIIRRMOWNXWYITD-UHFFFAOYSA-N
XLogP1.85
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-methoxy-2,3-dimethyl-1H-quinolin-4-one
CID 119083522
4,8-dimethoxy-3-(2-methylpropanoyl)-1H-quinolin-2-one
CID 19926889
5-methoxy-1-oxo-2H-isoquinoline-4-carboxylic acid
CID 84684368
8-methoxy-4-propan-2-yl-2H-isoquinolin-1-one
CID 115063386
(11R,15R)-2,4,9,17-tetramethoxy-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),4,6,9-pentaen-13-one
CID 72724374
2-fluoro-1,4,8-trimethoxynaphthalene
CID 11253337
9-methoxy-2,4-dihydro-1H-thieno[2,3-c]isoquinolin-5-one
CID 70252151
7-methoxy-2-methyl-1H-indole-3-carboxylic acid
CID 65335303
bis(4-methoxy-2-methyl-1H-indol-3-yl)methanone
CID 143294111
7-methoxy-1H-2,1-benzoxazol-3-one
CID 105432561
3,4,5-trimethoxychromen-2-one
CID 19930053
7-methoxy-1,2-benzothiazol-3-one
CID 119088024

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-1-methyl-2H-isoquinolin-3-one?
The IUPAC name of 4,5-dimethoxy-1-methyl-2H-isoquinolin-3-one (CID 123546293) is 4,5-dimethoxy-1-methyl-2H-isoquinolin-3-one.
What is the SMILES notation for 4,5-dimethoxy-1-methyl-2H-isoquinolin-3-one?
The canonical SMILES for 4,5-dimethoxy-1-methyl-2H-isoquinolin-3-one is COc1cccc2c(C)[nH]c(=O)c(OC)c12.
What is the InChIKey of 4,5-dimethoxy-1-methyl-2H-isoquinolin-3-one?
The InChIKey is IIRRMOWNXWYITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-7-8-5-4-6-9(15-2)10(8)11(16-3)12(14)13-7/h4-6H,1-3H3,(H,13,14).
What are the key properties of 4,5-dimethoxy-1-methyl-2H-isoquinolin-3-one?
4,5-dimethoxy-1-methyl-2H-isoquinolin-3-one has a molecular weight of 219.24 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-1-methyl-2H-isoquinolin-3-one is sourced from PubChem (CID 123546293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).