4-amino-3-chloro-6-(8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(8),5(9),6-trien-6-yl)pyridine-2-carboxylic acid

C13H7ClF2N2O4 — CID 22677304

IUPAC4-amino-3-chloro-6-(8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(8),5(9),6-trien-6-yl)pyridine-2-carboxylic acid
SMILESNc1cc(-c2cc3c(F)c(F)c2OCO3)nc(C(=O)O)c1Cl
InChIInChI=1S/C13H7ClF2N2O4/c14-8-5(17)2-6(18-11(8)13(19)20)4-1-7-9(15)10(16)12(4)22-3-21-7/h1-2H,3H2,(H2,17,18)(H,19,20)
InChIKeyIVBTVPSXGORDOV-UHFFFAOYSA-N
MW328.66 g/mol
LogP2.69
Rot. Bonds2

About 4-amino-3-chloro-6-(8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(8),5(9),6-trien-6-yl)pyridine-2-carboxylic acid

4-amino-3-chloro-6-(8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(8),5(9),6-trien-6-yl)pyridine-2-carboxylic acid (PubChem CID 22677304) has the molecular formula C13H7ClF2N2O4 and a molecular weight of 328.66 g/mol. Its IUPAC name is 4-amino-3-chloro-6-(8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(8),5(9),6-trien-6-yl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-amino-3-chloro-6-(8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(8),5(9),6-trien-6-yl)pyridine-2-carboxylic acid
PubChem CID22677304
Molecular FormulaC13H7ClF2N2O4
Molecular Weight328.66 g/mol
Exact Mass328.01
IUPAC Name4-amino-3-chloro-6-(8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(8),5(9),6-trien-6-yl)pyridine-2-carboxylic acid
SMILESNc1cc(-c2cc3c(F)c(F)c2OCO3)nc(C(=O)O)c1Cl
InChIInChI=1S/C13H7ClF2N2O4/c14-8-5(17)2-6(18-11(8)13(19)20)4-1-7-9(15)10(16)12(4)22-3-21-7/h1-2H,3H2,(H2,17,18)(H,19,20)
InChIKeyIVBTVPSXGORDOV-UHFFFAOYSA-N
XLogP2.69
TPSA94.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.66
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-amino-3-chloro-6-(8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(8),5(9),6-trien-6-yl)pyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-chloro-6-(8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(8),5(9),6-trien-6-yl)pyridine-2-carboxylic acid?
The IUPAC name of 4-amino-3-chloro-6-(8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(8),5(9),6-trien-6-yl)pyridine-2-carboxylic acid (CID 22677304) is 4-amino-3-chloro-6-(8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(8),5(9),6-trien-6-yl)pyridine-2-carboxylic acid.
What is the SMILES notation for 4-amino-3-chloro-6-(8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(8),5(9),6-trien-6-yl)pyridine-2-carboxylic acid?
The canonical SMILES for 4-amino-3-chloro-6-(8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(8),5(9),6-trien-6-yl)pyridine-2-carboxylic acid is Nc1cc(-c2cc3c(F)c(F)c2OCO3)nc(C(=O)O)c1Cl.
What is the InChIKey of 4-amino-3-chloro-6-(8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(8),5(9),6-trien-6-yl)pyridine-2-carboxylic acid?
The InChIKey is IVBTVPSXGORDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF2N2O4/c14-8-5(17)2-6(18-11(8)13(19)20)4-1-7-9(15)10(16)12(4)22-3-21-7/h1-2H,3H2,(H2,17,18)(H,19,20).
What are the key properties of 4-amino-3-chloro-6-(8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(8),5(9),6-trien-6-yl)pyridine-2-carboxylic acid?
4-amino-3-chloro-6-(8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(8),5(9),6-trien-6-yl)pyridine-2-carboxylic acid has a molecular weight of 328.66 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-chloro-6-(8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(8),5(9),6-trien-6-yl)pyridine-2-carboxylic acid is sourced from PubChem (CID 22677304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).