1,2-dihydropyridine-3-carboxylic acid

C6H7NO2 — CID 5255123

IUPAC1,2-dihydropyridine-3-carboxylic acid
SMILESO=C(O)C1=CC=CNC1
InChIInChI=1S/C6H7NO2/c8-6(9)5-2-1-3-7-4-5/h1-3,7H,4H2,(H,8,9)
InChIKeyKTCNGKASVZVXHT-UHFFFAOYSA-N
MW125.13 g/mol
LogP0.11
Rot. Bonds1

About 1,2-dihydropyridine-3-carboxylic acid

1,2-dihydropyridine-3-carboxylic acid (PubChem CID 5255123) has the molecular formula C6H7NO2 and a molecular weight of 125.13 g/mol. Its IUPAC name is 1,2-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name1,2-dihydropyridine-3-carboxylic acid
PubChem CID5255123
Molecular FormulaC6H7NO2
Molecular Weight125.13 g/mol
Exact Mass125.05
IUPAC Name1,2-dihydropyridine-3-carboxylic acid
SMILESO=C(O)C1=CC=CNC1
InChIInChI=1S/C6H7NO2/c8-6(9)5-2-1-3-7-4-5/h1-3,7H,4H2,(H,8,9)
InChIKeyKTCNGKASVZVXHT-UHFFFAOYSA-N
XLogP0.11
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.13
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2-dihydropyridine-3-carboxylic acid?
The IUPAC name of 1,2-dihydropyridine-3-carboxylic acid (CID 5255123) is 1,2-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 1,2-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 1,2-dihydropyridine-3-carboxylic acid is O=C(O)C1=CC=CNC1.
What is the InChIKey of 1,2-dihydropyridine-3-carboxylic acid?
The InChIKey is KTCNGKASVZVXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2/c8-6(9)5-2-1-3-7-4-5/h1-3,7H,4H2,(H,8,9).
What are the key properties of 1,2-dihydropyridine-3-carboxylic acid?
1,2-dihydropyridine-3-carboxylic acid has a molecular weight of 125.13 g/mol, XLogP of 0.11, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 5255123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).