6-bromo-2-(2,3-dihydro-1,4-benzodioxin-5-yl)quinoline-4-carboxylic acid

C18H12BrNO4 — CID 3674997

IUPAC6-bromo-2-(2,3-dihydro-1,4-benzodioxin-5-yl)quinoline-4-carboxylic acid
SMILESO=C(O)c1cc(-c2cccc3c2OCCO3)nc2ccc(Br)cc12
InChIInChI=1S/C18H12BrNO4/c19-10-4-5-14-12(8-10)13(18(21)22)9-15(20-14)11-2-1-3-16-17(11)24-7-6-23-16/h1-5,8-9H,6-7H2,(H,21,22)
InChIKeyGWXYINJHQFJAJT-UHFFFAOYSA-N
MW386.20 g/mol
LogP4.13
Rot. Bonds2

About 6-bromo-2-(2,3-dihydro-1,4-benzodioxin-5-yl)quinoline-4-carboxylic acid

6-bromo-2-(2,3-dihydro-1,4-benzodioxin-5-yl)quinoline-4-carboxylic acid (PubChem CID 3674997) has the molecular formula C18H12BrNO4 and a molecular weight of 386.20 g/mol. Its IUPAC name is 6-bromo-2-(2,3-dihydro-1,4-benzodioxin-5-yl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-bromo-2-(2,3-dihydro-1,4-benzodioxin-5-yl)quinoline-4-carboxylic acid
PubChem CID3674997
Molecular FormulaC18H12BrNO4
Molecular Weight386.20 g/mol
Exact Mass384.99
IUPAC Name6-bromo-2-(2,3-dihydro-1,4-benzodioxin-5-yl)quinoline-4-carboxylic acid
SMILESO=C(O)c1cc(-c2cccc3c2OCCO3)nc2ccc(Br)cc12
InChIInChI=1S/C18H12BrNO4/c19-10-4-5-14-12(8-10)13(18(21)22)9-15(20-14)11-2-1-3-16-17(11)24-7-6-23-16/h1-5,8-9H,6-7H2,(H,21,22)
InChIKeyGWXYINJHQFJAJT-UHFFFAOYSA-N
XLogP4.13
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.20
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-bromo-2-(2-bromophenyl)quinoline-4-carboxylic acid
CID 994225
6-bromo-2-(2-methylphenyl)quinoline-4-carboxylic acid
CID 3972726
3-(2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid
CID 117367294
6-bromo-2-naphthalen-1-ylquinoline-4-carboxamide
CID 91689273
6-bromo-2-(3-chlorophenyl)quinoline-4-carboxylic acid
CID 3972728
6-bromo-2-(2-chlorophenyl)quinoline-4-carbonyl chloride
CID 46779275
6-bromo-2-pyridin-3-ylquinoline-4-carboxylic acid
CID 694704
7-pyridin-2-yl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carboxylic acid
CID 17486419
6-bromo-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)quinoline-4-carboxylic acid
CID 58487630
7-(3-chlorophenyl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carboxylic acid
CID 18073477
6-bromo-2-(1,2-dihydroacenaphthylen-5-yl)quinoline-4-carboxamide
CID 91689291
6-bromo-2-(1,2-dihydroacenaphthylen-5-yl)quinoline-4-carboxylate
CID 1223590

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(2,3-dihydro-1,4-benzodioxin-5-yl)quinoline-4-carboxylic acid?
The IUPAC name of 6-bromo-2-(2,3-dihydro-1,4-benzodioxin-5-yl)quinoline-4-carboxylic acid (CID 3674997) is 6-bromo-2-(2,3-dihydro-1,4-benzodioxin-5-yl)quinoline-4-carboxylic acid.
What is the SMILES notation for 6-bromo-2-(2,3-dihydro-1,4-benzodioxin-5-yl)quinoline-4-carboxylic acid?
The canonical SMILES for 6-bromo-2-(2,3-dihydro-1,4-benzodioxin-5-yl)quinoline-4-carboxylic acid is O=C(O)c1cc(-c2cccc3c2OCCO3)nc2ccc(Br)cc12.
What is the InChIKey of 6-bromo-2-(2,3-dihydro-1,4-benzodioxin-5-yl)quinoline-4-carboxylic acid?
The InChIKey is GWXYINJHQFJAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrNO4/c19-10-4-5-14-12(8-10)13(18(21)22)9-15(20-14)11-2-1-3-16-17(11)24-7-6-23-16/h1-5,8-9H,6-7H2,(H,21,22).
What are the key properties of 6-bromo-2-(2,3-dihydro-1,4-benzodioxin-5-yl)quinoline-4-carboxylic acid?
6-bromo-2-(2,3-dihydro-1,4-benzodioxin-5-yl)quinoline-4-carboxylic acid has a molecular weight of 386.20 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(2,3-dihydro-1,4-benzodioxin-5-yl)quinoline-4-carboxylic acid is sourced from PubChem (CID 3674997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).