5,6-dimethoxy-1,3-dihydroisoindole-2-carboxylic acid

C11H13NO4 — CID 67544480

IUPAC5,6-dimethoxy-1,3-dihydroisoindole-2-carboxylic acid
SMILESCOc1cc2c(cc1OC)CN(C(=O)O)C2
InChIInChI=1S/C11H13NO4/c1-15-9-3-7-5-12(11(13)14)6-8(7)4-10(9)16-2/h3-4H,5-6H2,1-2H3,(H,13,14)
InChIKeyYQLVGIXNABCKPM-UHFFFAOYSA-N
MW223.23 g/mol
LogP1.70
Rot. Bonds2

About 5,6-dimethoxy-1,3-dihydroisoindole-2-carboxylic acid

5,6-dimethoxy-1,3-dihydroisoindole-2-carboxylic acid (PubChem CID 67544480) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 5,6-dimethoxy-1,3-dihydroisoindole-2-carboxylic acid.

Molecular Properties

Compound Name5,6-dimethoxy-1,3-dihydroisoindole-2-carboxylic acid
PubChem CID67544480
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name5,6-dimethoxy-1,3-dihydroisoindole-2-carboxylic acid
SMILESCOc1cc2c(cc1OC)CN(C(=O)O)C2
InChIInChI=1S/C11H13NO4/c1-15-9-3-7-5-12(11(13)14)6-8(7)4-10(9)16-2/h3-4H,5-6H2,1-2H3,(H,13,14)
InChIKeyYQLVGIXNABCKPM-UHFFFAOYSA-N
XLogP1.70
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 14249080
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 780505
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
N-hydroxy-6,7-dimethoxy-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 15675506
phenyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 110756222
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid
CID 132590660
4-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one
CID 81071376
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanenitrile
CID 4890644
2-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 43649394
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 4839684
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-2-(methylamino)propan-1-one
CID 62834668

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-1,3-dihydroisoindole-2-carboxylic acid?
The IUPAC name of 5,6-dimethoxy-1,3-dihydroisoindole-2-carboxylic acid (CID 67544480) is 5,6-dimethoxy-1,3-dihydroisoindole-2-carboxylic acid.
What is the SMILES notation for 5,6-dimethoxy-1,3-dihydroisoindole-2-carboxylic acid?
The canonical SMILES for 5,6-dimethoxy-1,3-dihydroisoindole-2-carboxylic acid is COc1cc2c(cc1OC)CN(C(=O)O)C2.
What is the InChIKey of 5,6-dimethoxy-1,3-dihydroisoindole-2-carboxylic acid?
The InChIKey is YQLVGIXNABCKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-15-9-3-7-5-12(11(13)14)6-8(7)4-10(9)16-2/h3-4H,5-6H2,1-2H3,(H,13,14).
What are the key properties of 5,6-dimethoxy-1,3-dihydroisoindole-2-carboxylic acid?
5,6-dimethoxy-1,3-dihydroisoindole-2-carboxylic acid has a molecular weight of 223.23 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-1,3-dihydroisoindole-2-carboxylic acid is sourced from PubChem (CID 67544480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).