2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline-6-carboxylic acid

C12H9NO4 — CID 82572007

IUPAC2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline-6-carboxylic acid
SMILESO=C(O)c1nccc2cc3c(cc12)OCCO3
InChIInChI=1S/C12H9NO4/c14-12(15)11-8-6-10-9(16-3-4-17-10)5-7(8)1-2-13-11/h1-2,5-6H,3-4H2,(H,14,15)
InChIKeyJJVDTMLCHTWFRP-UHFFFAOYSA-N
MW231.21 g/mol
LogP1.70
Rot. Bonds1

About 2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline-6-carboxylic acid

2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline-6-carboxylic acid (PubChem CID 82572007) has the molecular formula C12H9NO4 and a molecular weight of 231.21 g/mol. Its IUPAC name is 2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline-6-carboxylic acid
PubChem CID82572007
Molecular FormulaC12H9NO4
Molecular Weight231.21 g/mol
Exact Mass231.05
IUPAC Name2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline-6-carboxylic acid
SMILESO=C(O)c1nccc2cc3c(cc12)OCCO3
InChIInChI=1S/C12H9NO4/c14-12(15)11-8-6-10-9(16-3-4-17-10)5-7(8)1-2-13-11/h1-2,5-6H,3-4H2,(H,14,15)
InChIKeyJJVDTMLCHTWFRP-UHFFFAOYSA-N
XLogP1.70
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1,3]dioxolo[4,5-g]isoquinolin-5-yl(pyridin-4-yl)methanone
CID 91665278
[1,3]dioxolo[4,5-g]isoquinolin-5-yl(pyridin-3-yl)methanone
CID 91664934
2-[2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl(ethyl)amino]acetic acid
CID 106536023
4-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)butan-2-one
CID 116995488
3-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylsulfanyl)butanoic acid
CID 106536832
6,7-dimethoxyisoquinoline-1-carboxylic acid;hydrochloride
CID 166176614
2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylmethanethiol
CID 116995483
2-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)ethanethiol
CID 116995484
2-([1,3]dioxolo[4,5-g]isoquinolin-5-ylamino)acetic acid
CID 82571312
6-ethylisoquinoline-1-carboxylic acid
CID 70845015
methyl 3-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylamino)propanoate
CID 106537736
6-(3-bromopyrrolidin-1-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline
CID 106542870

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline-6-carboxylic acid?
The IUPAC name of 2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline-6-carboxylic acid (CID 82572007) is 2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline-6-carboxylic acid.
What is the SMILES notation for 2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline-6-carboxylic acid?
The canonical SMILES for 2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline-6-carboxylic acid is O=C(O)c1nccc2cc3c(cc12)OCCO3.
What is the InChIKey of 2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline-6-carboxylic acid?
The InChIKey is JJVDTMLCHTWFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO4/c14-12(15)11-8-6-10-9(16-3-4-17-10)5-7(8)1-2-13-11/h1-2,5-6H,3-4H2,(H,14,15).
What are the key properties of 2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline-6-carboxylic acid?
2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline-6-carboxylic acid has a molecular weight of 231.21 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline-6-carboxylic acid is sourced from PubChem (CID 82572007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).