2-(1,3-benzodioxol-5-yl)-6-bromoquinoline-4-carboxylic acid

C17H10BrNO4 — CID 1002526

IUPAC2-(1,3-benzodioxol-5-yl)-6-bromoquinoline-4-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc3c(c2)OCO3)nc2ccc(Br)cc12
InChIInChI=1S/C17H10BrNO4/c18-10-2-3-13-11(6-10)12(17(20)21)7-14(19-13)9-1-4-15-16(5-9)23-8-22-15/h1-7H,8H2,(H,20,21)
InChIKeyFFRGEBFVZFKLSD-UHFFFAOYSA-N
MW372.17 g/mol
LogP4.09
Rot. Bonds2

About 2-(1,3-benzodioxol-5-yl)-6-bromoquinoline-4-carboxylic acid

2-(1,3-benzodioxol-5-yl)-6-bromoquinoline-4-carboxylic acid (PubChem CID 1002526) has the molecular formula C17H10BrNO4 and a molecular weight of 372.17 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-6-bromoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-6-bromoquinoline-4-carboxylic acid
PubChem CID1002526
Molecular FormulaC17H10BrNO4
Molecular Weight372.17 g/mol
Exact Mass370.98
IUPAC Name2-(1,3-benzodioxol-5-yl)-6-bromoquinoline-4-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc3c(c2)OCO3)nc2ccc(Br)cc12
InChIInChI=1S/C17H10BrNO4/c18-10-2-3-13-11(6-10)12(17(20)21)7-14(19-13)9-1-4-15-16(5-9)23-8-22-15/h1-7H,8H2,(H,20,21)
InChIKeyFFRGEBFVZFKLSD-UHFFFAOYSA-N
XLogP4.09
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.17
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-Dimethoxyphenyl)quinoline-4-carboxylic acid
CID 673703
2-(4-Methoxyphenyl)quinoline-4-carboxylic acid
CID 676325
6-Bromo-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylic acid
CID 998076
2-(1,3-Benzodioxol-5-yl)quinoline-4-carboxylic acid
CID 673730
3-[(3,4-dimethoxyphenyl)methylidene]-1H,2H,3H-cyclopenta[b]quinoline-9-carboxylic acid
CID 6533452
2-(2,3-Dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxylic acid
CID 682378
2-(3,4,5-Trimethoxyphenyl)quinoline-4-carboxylic acid
CID 718631
4-[(3,4-Dimethoxyphenyl)methylidene]-1,2,3,4-tetrahydroacridine-9-carboxylic acid
CID 6533450
Methyl 2-(1,3-benzodioxol-5-yl)quinoline-4-carboxylate
CID 898935
2-(1,3-benzodioxol-5-yl)-N,N-dipropylquinoline-4-carboxamide
CID 1290458
2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]quinoline-4-carboxylic acid
CID 5966259
2-(1,3-Benzodioxol-5-yl)-6-chloroquinoline-4-carboxylic acid
CID 17310920

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-6-bromoquinoline-4-carboxylic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-6-bromoquinoline-4-carboxylic acid (CID 1002526) is 2-(1,3-benzodioxol-5-yl)-6-bromoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-6-bromoquinoline-4-carboxylic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-6-bromoquinoline-4-carboxylic acid is O=C(O)c1cc(-c2ccc3c(c2)OCO3)nc2ccc(Br)cc12.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-6-bromoquinoline-4-carboxylic acid?
The InChIKey is FFRGEBFVZFKLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrNO4/c18-10-2-3-13-11(6-10)12(17(20)21)7-14(19-13)9-1-4-15-16(5-9)23-8-22-15/h1-7H,8H2,(H,20,21).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-6-bromoquinoline-4-carboxylic acid?
2-(1,3-benzodioxol-5-yl)-6-bromoquinoline-4-carboxylic acid has a molecular weight of 372.17 g/mol, XLogP of 4.09, 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)-6-bromoquinoline-4-carboxylic acid is sourced from PubChem (CID 1002526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).