pentan-2-one;pyridine-4-carboxylic acid

C11H15NO3 — CID 174864210

IUPACpentan-2-one;pyridine-4-carboxylic acid
SMILESCCCC(C)=O.O=C(O)c1ccncc1
InChIInChI=1S/C6H5NO2.C5H10O/c8-6(9)5-1-3-7-4-2-5;1-3-4-5(2)6/h1-4H,(H,8,9);3-4H2,1-2H3
InChIKeyPVBFXOLYCHVZDO-UHFFFAOYSA-N
MW209.25 g/mol
LogP2.16
Rot. Bonds3

About pentan-2-one;pyridine-4-carboxylic acid

pentan-2-one;pyridine-4-carboxylic acid (PubChem CID 174864210) has the molecular formula C11H15NO3 and a molecular weight of 209.25 g/mol. Its IUPAC name is pentan-2-one;pyridine-4-carboxylic acid.

Molecular Properties

Compound Namepentan-2-one;pyridine-4-carboxylic acid
PubChem CID174864210
Molecular FormulaC11H15NO3
Molecular Weight209.25 g/mol
Exact Mass209.11
IUPAC Namepentan-2-one;pyridine-4-carboxylic acid
SMILESCCCC(C)=O.O=C(O)c1ccncc1
InChIInChI=1S/C6H5NO2.C5H10O/c8-6(9)5-1-3-7-4-2-5;1-3-4-5(2)6/h1-4H,(H,8,9);3-4H2,1-2H3
InChIKeyPVBFXOLYCHVZDO-UHFFFAOYSA-N
XLogP2.16
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of pentan-2-one;pyridine-4-carboxylic acid?
The IUPAC name of pentan-2-one;pyridine-4-carboxylic acid (CID 174864210) is pentan-2-one;pyridine-4-carboxylic acid.
What is the SMILES notation for pentan-2-one;pyridine-4-carboxylic acid?
The canonical SMILES for pentan-2-one;pyridine-4-carboxylic acid is CCCC(C)=O.O=C(O)c1ccncc1.
What is the InChIKey of pentan-2-one;pyridine-4-carboxylic acid?
The InChIKey is PVBFXOLYCHVZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2.C5H10O/c8-6(9)5-1-3-7-4-2-5;1-3-4-5(2)6/h1-4H,(H,8,9);3-4H2,1-2H3.
What are the key properties of pentan-2-one;pyridine-4-carboxylic acid?
pentan-2-one;pyridine-4-carboxylic acid has a molecular weight of 209.25 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-one;pyridine-4-carboxylic acid is sourced from PubChem (CID 174864210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).