2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]quinoline-9-carboxylic acid

C12H13NO4 — CID 82276242

IUPAC2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]quinoline-9-carboxylic acid
SMILESO=C(O)C1CCNc2cc3c(cc21)OCCO3
InChIInChI=1S/C12H13NO4/c14-12(15)7-1-2-13-9-6-11-10(5-8(7)9)16-3-4-17-11/h5-7,13H,1-4H2,(H,14,15)
InChIKeyFPWBVQLBEHOMNS-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.44
Rot. Bonds1

About 2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]quinoline-9-carboxylic acid

2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]quinoline-9-carboxylic acid (PubChem CID 82276242) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]quinoline-9-carboxylic acid.

Molecular Properties

Compound Name2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]quinoline-9-carboxylic acid
PubChem CID82276242
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]quinoline-9-carboxylic acid
SMILESO=C(O)C1CCNc2cc3c(cc21)OCCO3
InChIInChI=1S/C12H13NO4/c14-12(15)7-1-2-13-9-6-11-10(5-8(7)9)16-3-4-17-11/h5-7,13H,1-4H2,(H,14,15)
InChIKeyFPWBVQLBEHOMNS-UHFFFAOYSA-N
XLogP1.44
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]quinoline-9-carboxylic acid?
The IUPAC name of 2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]quinoline-9-carboxylic acid (CID 82276242) is 2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]quinoline-9-carboxylic acid.
What is the SMILES notation for 2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]quinoline-9-carboxylic acid?
The canonical SMILES for 2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]quinoline-9-carboxylic acid is O=C(O)C1CCNc2cc3c(cc21)OCCO3.
What is the InChIKey of 2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]quinoline-9-carboxylic acid?
The InChIKey is FPWBVQLBEHOMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c14-12(15)7-1-2-13-9-6-11-10(5-8(7)9)16-3-4-17-11/h5-7,13H,1-4H2,(H,14,15).
What are the key properties of 2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]quinoline-9-carboxylic acid?
2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]quinoline-9-carboxylic acid has a molecular weight of 235.24 g/mol, XLogP of 1.44, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]quinoline-9-carboxylic acid is sourced from PubChem (CID 82276242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).