5-methoxy-3-oxo-1,2-dihydroisoindole-4-carboxylic acid

C10H9NO4 — CID 178110016

IUPAC5-methoxy-3-oxo-1,2-dihydroisoindole-4-carboxylic acid
SMILESCOc1ccc2c(c1C(=O)O)C(=O)NC2
InChIInChI=1S/C10H9NO4/c1-15-6-3-2-5-4-11-9(12)7(5)8(6)10(13)14/h2-3H,4H2,1H3,(H,11,12)(H,13,14)
InChIKeyXQZWBUNXEZUGLX-UHFFFAOYSA-N
MW207.19 g/mol
LogP0.64
Rot. Bonds2

About 5-methoxy-3-oxo-1,2-dihydroisoindole-4-carboxylic acid

5-methoxy-3-oxo-1,2-dihydroisoindole-4-carboxylic acid (PubChem CID 178110016) has the molecular formula C10H9NO4 and a molecular weight of 207.19 g/mol. Its IUPAC name is 5-methoxy-3-oxo-1,2-dihydroisoindole-4-carboxylic acid.

Molecular Properties

Compound Name5-methoxy-3-oxo-1,2-dihydroisoindole-4-carboxylic acid
PubChem CID178110016
Molecular FormulaC10H9NO4
Molecular Weight207.19 g/mol
Exact Mass207.05
IUPAC Name5-methoxy-3-oxo-1,2-dihydroisoindole-4-carboxylic acid
SMILESCOc1ccc2c(c1C(=O)O)C(=O)NC2
InChIInChI=1S/C10H9NO4/c1-15-6-3-2-5-4-11-9(12)7(5)8(6)10(13)14/h2-3H,4H2,1H3,(H,11,12)(H,13,14)
InChIKeyXQZWBUNXEZUGLX-UHFFFAOYSA-N
XLogP0.64
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-methoxy-7-methyl-2,3-dihydroisoindol-1-one
CID 130064642
8-amino-7-methoxy-3,4-dihydro-2H-isoquinolin-1-one
CID 86723714
2-(3-oxo-1,2-dihydroisoindol-4-yl)acetic acid
CID 84719621
methyl 7-methyl-1-oxo-2,3-dihydroisoindole-5-carboxylate
CID 155893514
methyl 7-fluoro-1-oxo-2,3-dihydroisoindole-5-carboxylate
CID 169494928
3,4-dimethoxy-N-(3-oxo-7-phenyl-1,2-dihydroisoindol-4-yl)benzamide
CID 122639366
5-methoxy-6-pyridin-3-yl-2,3-dihydroisoindol-1-one
CID 140925375
2-ethyl-3,6-dimethoxybenzoic acid
CID 84677566
3-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-5-yl)benzoic acid
CID 82583495
3-[(2,5-dioxoimidazolidin-1-yl)methyl]-4-methoxybenzoic acid
CID 62023502
3-oxo-2,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 135742200
3-borono-4-methoxybenzoic acid
CID 42614541

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-oxo-1,2-dihydroisoindole-4-carboxylic acid?
The IUPAC name of 5-methoxy-3-oxo-1,2-dihydroisoindole-4-carboxylic acid (CID 178110016) is 5-methoxy-3-oxo-1,2-dihydroisoindole-4-carboxylic acid.
What is the SMILES notation for 5-methoxy-3-oxo-1,2-dihydroisoindole-4-carboxylic acid?
The canonical SMILES for 5-methoxy-3-oxo-1,2-dihydroisoindole-4-carboxylic acid is COc1ccc2c(c1C(=O)O)C(=O)NC2.
What is the InChIKey of 5-methoxy-3-oxo-1,2-dihydroisoindole-4-carboxylic acid?
The InChIKey is XQZWBUNXEZUGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4/c1-15-6-3-2-5-4-11-9(12)7(5)8(6)10(13)14/h2-3H,4H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 5-methoxy-3-oxo-1,2-dihydroisoindole-4-carboxylic acid?
5-methoxy-3-oxo-1,2-dihydroisoindole-4-carboxylic acid has a molecular weight of 207.19 g/mol, XLogP of 0.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-oxo-1,2-dihydroisoindole-4-carboxylic acid is sourced from PubChem (CID 178110016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).