[1,4]benzodioxino[2,3-f]isoquinoline-5,6-dicarboxylic acid

C17H9NO6 — CID 70197363

IUPAC[1,4]benzodioxino[2,3-f]isoquinoline-5,6-dicarboxylic acid
SMILESO=C(O)c1c2c(c3ccncc3c1C(=O)O)Oc1ccccc1O2
InChIInChI=1S/C17H9NO6/c19-16(20)12-9-7-18-6-5-8(9)14-15(13(12)17(21)22)24-11-4-2-1-3-10(11)23-14/h1-7H,(H,19,20)(H,21,22)
InChIKeyITTQVBOKGOSNHF-UHFFFAOYSA-N
MW323.26 g/mol
LogP3.53
Rot. Bonds2

About [1,4]benzodioxino[2,3-f]isoquinoline-5,6-dicarboxylic acid

[1,4]benzodioxino[2,3-f]isoquinoline-5,6-dicarboxylic acid (PubChem CID 70197363) has the molecular formula C17H9NO6 and a molecular weight of 323.26 g/mol. Its IUPAC name is [1,4]benzodioxino[2,3-f]isoquinoline-5,6-dicarboxylic acid.

Molecular Properties

Compound Name[1,4]benzodioxino[2,3-f]isoquinoline-5,6-dicarboxylic acid
PubChem CID70197363
Molecular FormulaC17H9NO6
Molecular Weight323.26 g/mol
Exact Mass323.04
IUPAC Name[1,4]benzodioxino[2,3-f]isoquinoline-5,6-dicarboxylic acid
SMILESO=C(O)c1c2c(c3ccncc3c1C(=O)O)Oc1ccccc1O2
InChIInChI=1S/C17H9NO6/c19-16(20)12-9-7-18-6-5-8(9)14-15(13(12)17(21)22)24-11-4-2-1-3-10(11)23-14/h1-7H,(H,19,20)(H,21,22)
InChIKeyITTQVBOKGOSNHF-UHFFFAOYSA-N
XLogP3.53
TPSA105.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.26
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1,4]benzodioxino[2,3-f]isoquinoline-5,6-dicarboxylic acid?
The IUPAC name of [1,4]benzodioxino[2,3-f]isoquinoline-5,6-dicarboxylic acid (CID 70197363) is [1,4]benzodioxino[2,3-f]isoquinoline-5,6-dicarboxylic acid.
What is the SMILES notation for [1,4]benzodioxino[2,3-f]isoquinoline-5,6-dicarboxylic acid?
The canonical SMILES for [1,4]benzodioxino[2,3-f]isoquinoline-5,6-dicarboxylic acid is O=C(O)c1c2c(c3ccncc3c1C(=O)O)Oc1ccccc1O2.
What is the InChIKey of [1,4]benzodioxino[2,3-f]isoquinoline-5,6-dicarboxylic acid?
The InChIKey is ITTQVBOKGOSNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9NO6/c19-16(20)12-9-7-18-6-5-8(9)14-15(13(12)17(21)22)24-11-4-2-1-3-10(11)23-14/h1-7H,(H,19,20)(H,21,22).
What are the key properties of [1,4]benzodioxino[2,3-f]isoquinoline-5,6-dicarboxylic acid?
[1,4]benzodioxino[2,3-f]isoquinoline-5,6-dicarboxylic acid has a molecular weight of 323.26 g/mol, XLogP of 3.53, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,4]benzodioxino[2,3-f]isoquinoline-5,6-dicarboxylic acid is sourced from PubChem (CID 70197363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).