propane-1,2-diol;pyridine-3-carboxylic acid

C9H13NO4 — CID 159503029

IUPACpropane-1,2-diol;pyridine-3-carboxylic acid
SMILESCC(O)CO.O=C(O)c1cccnc1
InChIInChI=1S/C6H5NO2.C3H8O2/c8-6(9)5-2-1-3-7-4-5;1-3(5)2-4/h1-4H,(H,8,9);3-5H,2H2,1H3
InChIKeyLZQBTXMLLRHHBE-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.14
Rot. Bonds2

About propane-1,2-diol;pyridine-3-carboxylic acid

propane-1,2-diol;pyridine-3-carboxylic acid (PubChem CID 159503029) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is propane-1,2-diol;pyridine-3-carboxylic acid.

Molecular Properties

Compound Namepropane-1,2-diol;pyridine-3-carboxylic acid
PubChem CID159503029
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Namepropane-1,2-diol;pyridine-3-carboxylic acid
SMILESCC(O)CO.O=C(O)c1cccnc1
InChIInChI=1S/C6H5NO2.C3H8O2/c8-6(9)5-2-1-3-7-4-5;1-3(5)2-4/h1-4H,(H,8,9);3-5H,2H2,1H3
InChIKeyLZQBTXMLLRHHBE-UHFFFAOYSA-N
XLogP0.14
TPSA90.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 173013176
silver;bis(pyridine-3-carboxylic acid);perchlorate
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2-aminoacetic acid;bis(pyridine-3-carboxylic acid)
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(2S)-2-amino-4-methylpentanoic acid;pyridine-3-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of propane-1,2-diol;pyridine-3-carboxylic acid?
The IUPAC name of propane-1,2-diol;pyridine-3-carboxylic acid (CID 159503029) is propane-1,2-diol;pyridine-3-carboxylic acid.
What is the SMILES notation for propane-1,2-diol;pyridine-3-carboxylic acid?
The canonical SMILES for propane-1,2-diol;pyridine-3-carboxylic acid is CC(O)CO.O=C(O)c1cccnc1.
What is the InChIKey of propane-1,2-diol;pyridine-3-carboxylic acid?
The InChIKey is LZQBTXMLLRHHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2.C3H8O2/c8-6(9)5-2-1-3-7-4-5;1-3(5)2-4/h1-4H,(H,8,9);3-5H,2H2,1H3.
What are the key properties of propane-1,2-diol;pyridine-3-carboxylic acid?
propane-1,2-diol;pyridine-3-carboxylic acid has a molecular weight of 199.21 g/mol, XLogP of 0.14, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propane-1,2-diol;pyridine-3-carboxylic acid is sourced from PubChem (CID 159503029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).