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

C17H9BrNO4- — CID 4543838

IUPAC2-(1,3-benzodioxol-5-yl)-6-bromoquinoline-4-carboxylate
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)/p-1
InChIKeyFFRGEBFVZFKLSD-UHFFFAOYSA-M
MW371.17 g/mol
LogP2.76
Rot. Bonds2

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

2-(1,3-benzodioxol-5-yl)-6-bromoquinoline-4-carboxylate (PubChem CID 4543838) has the molecular formula C17H9BrNO4- and a molecular weight of 371.17 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-6-bromoquinoline-4-carboxylate.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-6-bromoquinoline-4-carboxylate
PubChem CID4543838
Molecular FormulaC17H9BrNO4-
Molecular Weight371.17 g/mol
Exact Mass369.97
IUPAC Name2-(1,3-benzodioxol-5-yl)-6-bromoquinoline-4-carboxylate
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)/p-1
InChIKeyFFRGEBFVZFKLSD-UHFFFAOYSA-M
XLogP2.76
TPSA71.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.17
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-6-bromoquinoline-4-carboxylate?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-6-bromoquinoline-4-carboxylate (CID 4543838) is 2-(1,3-benzodioxol-5-yl)-6-bromoquinoline-4-carboxylate.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-6-bromoquinoline-4-carboxylate?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-6-bromoquinoline-4-carboxylate 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-carboxylate?
The InChIKey is FFRGEBFVZFKLSD-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-6-bromoquinoline-4-carboxylate?
2-(1,3-benzodioxol-5-yl)-6-bromoquinoline-4-carboxylate has a molecular weight of 371.17 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-6-bromoquinoline-4-carboxylate is sourced from PubChem (CID 4543838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).