4,5-dihydro-3H-pyridine-2,2-dicarboxylic acid

C7H9NO4 — CID 174986330

IUPAC4,5-dihydro-3H-pyridine-2,2-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)CCCC=N1
InChIInChI=1S/C7H9NO4/c9-5(10)7(6(11)12)3-1-2-4-8-7/h4H,1-3H2,(H,9,10)(H,11,12)
InChIKeyJEXLDSXJTXUGBF-UHFFFAOYSA-N
MW171.15 g/mol
LogP0.15
Rot. Bonds2

About 4,5-dihydro-3H-pyridine-2,2-dicarboxylic acid

4,5-dihydro-3H-pyridine-2,2-dicarboxylic acid (PubChem CID 174986330) has the molecular formula C7H9NO4 and a molecular weight of 171.15 g/mol. Its IUPAC name is 4,5-dihydro-3H-pyridine-2,2-dicarboxylic acid.

Molecular Properties

Compound Name4,5-dihydro-3H-pyridine-2,2-dicarboxylic acid
PubChem CID174986330
Molecular FormulaC7H9NO4
Molecular Weight171.15 g/mol
Exact Mass171.05
IUPAC Name4,5-dihydro-3H-pyridine-2,2-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)CCCC=N1
InChIInChI=1S/C7H9NO4/c9-5(10)7(6(11)12)3-1-2-4-8-7/h4H,1-3H2,(H,9,10)(H,11,12)
InChIKeyJEXLDSXJTXUGBF-UHFFFAOYSA-N
XLogP0.15
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydro-3H-pyridine-2,2-dicarboxylic acid?
The IUPAC name of 4,5-dihydro-3H-pyridine-2,2-dicarboxylic acid (CID 174986330) is 4,5-dihydro-3H-pyridine-2,2-dicarboxylic acid.
What is the SMILES notation for 4,5-dihydro-3H-pyridine-2,2-dicarboxylic acid?
The canonical SMILES for 4,5-dihydro-3H-pyridine-2,2-dicarboxylic acid is O=C(O)C1(C(=O)O)CCCC=N1.
What is the InChIKey of 4,5-dihydro-3H-pyridine-2,2-dicarboxylic acid?
The InChIKey is JEXLDSXJTXUGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4/c9-5(10)7(6(11)12)3-1-2-4-8-7/h4H,1-3H2,(H,9,10)(H,11,12).
What are the key properties of 4,5-dihydro-3H-pyridine-2,2-dicarboxylic acid?
4,5-dihydro-3H-pyridine-2,2-dicarboxylic acid has a molecular weight of 171.15 g/mol, XLogP of 0.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydro-3H-pyridine-2,2-dicarboxylic acid is sourced from PubChem (CID 174986330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).