2-(1,3-benzodioxol-5-yl)quinoline-4-carboxylic acid

C17H11NO4 — CID 673730

IUPAC2-(1,3-benzodioxol-5-yl)quinoline-4-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12
InChIInChI=1S/C17H11NO4/c19-17(20)12-8-14(18-13-4-2-1-3-11(12)13)10-5-6-15-16(7-10)22-9-21-15/h1-8H,9H2,(H,19,20)
InChIKeyHPOVLKMMKKJBON-UHFFFAOYSA-N
MW293.28 g/mol
LogP3.33
Rot. Bonds2

About 2-(1,3-benzodioxol-5-yl)quinoline-4-carboxylic acid

2-(1,3-benzodioxol-5-yl)quinoline-4-carboxylic acid (PubChem CID 673730) has the molecular formula C17H11NO4 and a molecular weight of 293.28 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)quinoline-4-carboxylic acid
PubChem CID673730
Molecular FormulaC17H11NO4
Molecular Weight293.28 g/mol
Exact Mass293.07
IUPAC Name2-(1,3-benzodioxol-5-yl)quinoline-4-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12
InChIInChI=1S/C17H11NO4/c19-17(20)12-8-14(18-13-4-2-1-3-11(12)13)10-5-6-15-16(7-10)22-9-21-15/h1-8H,9H2,(H,19,20)
InChIKeyHPOVLKMMKKJBON-UHFFFAOYSA-N
XLogP3.33
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)quinoline-4-carboxylic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)quinoline-4-carboxylic acid (CID 673730) is 2-(1,3-benzodioxol-5-yl)quinoline-4-carboxylic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)quinoline-4-carboxylic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)quinoline-4-carboxylic acid is O=C(O)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)quinoline-4-carboxylic acid?
The InChIKey is HPOVLKMMKKJBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO4/c19-17(20)12-8-14(18-13-4-2-1-3-11(12)13)10-5-6-15-16(7-10)22-9-21-15/h1-8H,9H2,(H,19,20).
What are the key properties of 2-(1,3-benzodioxol-5-yl)quinoline-4-carboxylic acid?
2-(1,3-benzodioxol-5-yl)quinoline-4-carboxylic acid has a molecular weight of 293.28 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)quinoline-4-carboxylic acid is sourced from PubChem (CID 673730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).