6-propyl-2,3-dihydropyridine-5-carboxylic acid

C9H13NO2 — CID 123802218

IUPAC6-propyl-2,3-dihydropyridine-5-carboxylic acid
SMILESCCCC1=NCCC=C1C(=O)O
InChIInChI=1S/C9H13NO2/c1-2-4-8-7(9(11)12)5-3-6-10-8/h5H,2-4,6H2,1H3,(H,11,12)
InChIKeyBEJXPGREYFPKKD-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.64
Rot. Bonds3

About 6-propyl-2,3-dihydropyridine-5-carboxylic acid

6-propyl-2,3-dihydropyridine-5-carboxylic acid (PubChem CID 123802218) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 6-propyl-2,3-dihydropyridine-5-carboxylic acid.

Molecular Properties

Compound Name6-propyl-2,3-dihydropyridine-5-carboxylic acid
PubChem CID123802218
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name6-propyl-2,3-dihydropyridine-5-carboxylic acid
SMILESCCCC1=NCCC=C1C(=O)O
InChIInChI=1S/C9H13NO2/c1-2-4-8-7(9(11)12)5-3-6-10-8/h5H,2-4,6H2,1H3,(H,11,12)
InChIKeyBEJXPGREYFPKKD-UHFFFAOYSA-N
XLogP1.64
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-propyl-2,3-dihydropyridine-5-carboxylic acid?
The IUPAC name of 6-propyl-2,3-dihydropyridine-5-carboxylic acid (CID 123802218) is 6-propyl-2,3-dihydropyridine-5-carboxylic acid.
What is the SMILES notation for 6-propyl-2,3-dihydropyridine-5-carboxylic acid?
The canonical SMILES for 6-propyl-2,3-dihydropyridine-5-carboxylic acid is CCCC1=NCCC=C1C(=O)O.
What is the InChIKey of 6-propyl-2,3-dihydropyridine-5-carboxylic acid?
The InChIKey is BEJXPGREYFPKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-2-4-8-7(9(11)12)5-3-6-10-8/h5H,2-4,6H2,1H3,(H,11,12).
What are the key properties of 6-propyl-2,3-dihydropyridine-5-carboxylic acid?
6-propyl-2,3-dihydropyridine-5-carboxylic acid has a molecular weight of 167.21 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propyl-2,3-dihydropyridine-5-carboxylic acid is sourced from PubChem (CID 123802218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).