bis(pyridine-2,3-dicarboxylic acid);dihydrochloride

C14H12Cl2N2O8 — CID 66831312

IUPACbis(pyridine-2,3-dicarboxylic acid);dihydrochloride
SMILESCl.Cl.O=C(O)c1cccnc1C(=O)O.O=C(O)c1cccnc1C(=O)O
InChIInChI=1S/2C7H5NO4.2ClH/c2*9-6(10)4-2-1-3-8-5(4)7(11)12;;/h2*1-3H,(H,9,10)(H,11,12);2*1H
InChIKeyJNIBQLHFJFKVLF-UHFFFAOYSA-N
MW407.16 g/mol
LogP1.80
Rot. Bonds4

About bis(pyridine-2,3-dicarboxylic acid);dihydrochloride

bis(pyridine-2,3-dicarboxylic acid);dihydrochloride (PubChem CID 66831312) has the molecular formula C14H12Cl2N2O8 and a molecular weight of 407.16 g/mol. Its IUPAC name is bis(pyridine-2,3-dicarboxylic acid);dihydrochloride.

Molecular Properties

Compound Namebis(pyridine-2,3-dicarboxylic acid);dihydrochloride
PubChem CID66831312
Molecular FormulaC14H12Cl2N2O8
Molecular Weight407.16 g/mol
Exact Mass406.00
IUPAC Namebis(pyridine-2,3-dicarboxylic acid);dihydrochloride
SMILESCl.Cl.O=C(O)c1cccnc1C(=O)O.O=C(O)c1cccnc1C(=O)O
InChIInChI=1S/2C7H5NO4.2ClH/c2*9-6(10)4-2-1-3-8-5(4)7(11)12;;/h2*1-3H,(H,9,10)(H,11,12);2*1H
InChIKeyJNIBQLHFJFKVLF-UHFFFAOYSA-N
XLogP1.80
TPSA174.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.16
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis(pyridine-2,3-dicarboxylic acid);dihydrochloride?
The IUPAC name of bis(pyridine-2,3-dicarboxylic acid);dihydrochloride (CID 66831312) is bis(pyridine-2,3-dicarboxylic acid);dihydrochloride.
What is the SMILES notation for bis(pyridine-2,3-dicarboxylic acid);dihydrochloride?
The canonical SMILES for bis(pyridine-2,3-dicarboxylic acid);dihydrochloride is Cl.Cl.O=C(O)c1cccnc1C(=O)O.O=C(O)c1cccnc1C(=O)O.
What is the InChIKey of bis(pyridine-2,3-dicarboxylic acid);dihydrochloride?
The InChIKey is JNIBQLHFJFKVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H5NO4.2ClH/c2*9-6(10)4-2-1-3-8-5(4)7(11)12;;/h2*1-3H,(H,9,10)(H,11,12);2*1H.
What are the key properties of bis(pyridine-2,3-dicarboxylic acid);dihydrochloride?
bis(pyridine-2,3-dicarboxylic acid);dihydrochloride has a molecular weight of 407.16 g/mol, XLogP of 1.80, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(pyridine-2,3-dicarboxylic acid);dihydrochloride is sourced from PubChem (CID 66831312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).