pyridine-3,4-dicarboxylic acid;dihydrochloride

C7H7Cl2NO4 — CID 70421739

IUPACpyridine-3,4-dicarboxylic acid;dihydrochloride
SMILESCl.Cl.O=C(O)c1ccncc1C(=O)O
InChIInChI=1S/C7H5NO4.2ClH/c9-6(10)4-1-2-8-3-5(4)7(11)12;;/h1-3H,(H,9,10)(H,11,12);2*1H
InChIKeyXJMUJMDTPFFVII-UHFFFAOYSA-N
MW240.04 g/mol
LogP1.32
Rot. Bonds2

About pyridine-3,4-dicarboxylic acid;dihydrochloride

pyridine-3,4-dicarboxylic acid;dihydrochloride (PubChem CID 70421739) has the molecular formula C7H7Cl2NO4 and a molecular weight of 240.04 g/mol. Its IUPAC name is pyridine-3,4-dicarboxylic acid;dihydrochloride.

Molecular Properties

Compound Namepyridine-3,4-dicarboxylic acid;dihydrochloride
PubChem CID70421739
Molecular FormulaC7H7Cl2NO4
Molecular Weight240.04 g/mol
Exact Mass238.98
IUPAC Namepyridine-3,4-dicarboxylic acid;dihydrochloride
SMILESCl.Cl.O=C(O)c1ccncc1C(=O)O
InChIInChI=1S/C7H5NO4.2ClH/c9-6(10)4-1-2-8-3-5(4)7(11)12;;/h1-3H,(H,9,10)(H,11,12);2*1H
InChIKeyXJMUJMDTPFFVII-UHFFFAOYSA-N
XLogP1.32
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.04
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-acetylpyridine-4-carboxylic acid
CID 19902844
pyridine-2,6-dicarboxylic acid;pyridine-3,4-dicarboxylic acid
CID 161251773
4-iodopyridine-3-carboxylic acid
CID 818279
3-(4-carboxy-3-pyridinyl)pyridine-4-carboxylic acid
CID 91435588
4-(methylcarbamoyl)pyridine-3-carboxylic acid
CID 130493888
4-fluoropyridine-3-carboxylic acid
CID 2762936
4-(4-fluorobenzoyl)pyridine-3-carboxylic acid
CID 10752867
3-(hydroxymethyl)pyridine-4-carboxylic acid
CID 12758257
3-trimethylsilylpyridine-4-carboxylic acid
CID 14673408
3-methyliodanuidylpyridine-4-carboxylic acid
CID 148860741
4-[(4-chlorophenyl)carbamoyl]pyridine-3-carboxylic acid
CID 53270765
3-pyrimidin-5-ylpyridine-4-carboxylic acid
CID 66475076

Frequently Asked Questions

What is the IUPAC name of pyridine-3,4-dicarboxylic acid;dihydrochloride?
The IUPAC name of pyridine-3,4-dicarboxylic acid;dihydrochloride (CID 70421739) is pyridine-3,4-dicarboxylic acid;dihydrochloride.
What is the SMILES notation for pyridine-3,4-dicarboxylic acid;dihydrochloride?
The canonical SMILES for pyridine-3,4-dicarboxylic acid;dihydrochloride is Cl.Cl.O=C(O)c1ccncc1C(=O)O.
What is the InChIKey of pyridine-3,4-dicarboxylic acid;dihydrochloride?
The InChIKey is XJMUJMDTPFFVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO4.2ClH/c9-6(10)4-1-2-8-3-5(4)7(11)12;;/h1-3H,(H,9,10)(H,11,12);2*1H.
What are the key properties of pyridine-3,4-dicarboxylic acid;dihydrochloride?
pyridine-3,4-dicarboxylic acid;dihydrochloride has a molecular weight of 240.04 g/mol, XLogP of 1.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridine-3,4-dicarboxylic acid;dihydrochloride is sourced from PubChem (CID 70421739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).