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

C17H10ClNO4 — CID 17310920

IUPAC2-(1,3-benzodioxol-5-yl)-6-chloroquinoline-4-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc3c(c2)OCO3)nc2ccc(Cl)cc12
InChIInChI=1S/C17H10ClNO4/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)
InChIKeyVFXGTHADBCZERH-UHFFFAOYSA-N
MW327.72 g/mol
LogP3.98
Rot. Bonds2

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

2-(1,3-benzodioxol-5-yl)-6-chloroquinoline-4-carboxylic acid (PubChem CID 17310920) has the molecular formula C17H10ClNO4 and a molecular weight of 327.72 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-6-chloroquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-6-chloroquinoline-4-carboxylic acid
PubChem CID17310920
Molecular FormulaC17H10ClNO4
Molecular Weight327.72 g/mol
Exact Mass327.03
IUPAC Name2-(1,3-benzodioxol-5-yl)-6-chloroquinoline-4-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc3c(c2)OCO3)nc2ccc(Cl)cc12
InChIInChI=1S/C17H10ClNO4/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)
InChIKeyVFXGTHADBCZERH-UHFFFAOYSA-N
XLogP3.98
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.72
LogP ≤ 53.98
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)-6-chloroquinoline-4-carboxylic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-6-chloroquinoline-4-carboxylic acid (CID 17310920) is 2-(1,3-benzodioxol-5-yl)-6-chloroquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-6-chloroquinoline-4-carboxylic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-6-chloroquinoline-4-carboxylic acid is O=C(O)c1cc(-c2ccc3c(c2)OCO3)nc2ccc(Cl)cc12.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-6-chloroquinoline-4-carboxylic acid?
The InChIKey is VFXGTHADBCZERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClNO4/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-chloroquinoline-4-carboxylic acid?
2-(1,3-benzodioxol-5-yl)-6-chloroquinoline-4-carboxylic acid has a molecular weight of 327.72 g/mol, XLogP of 3.98, 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-chloroquinoline-4-carboxylic acid is sourced from PubChem (CID 17310920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).