3,4-dihydropyrrole-2,2-dicarboxylic acid

C6H7NO4 — CID 175761673

IUPAC3,4-dihydropyrrole-2,2-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)CCC=N1
InChIInChI=1S/C6H7NO4/c8-4(9)6(5(10)11)2-1-3-7-6/h3H,1-2H2,(H,8,9)(H,10,11)
InChIKeyCREWOABHUULMER-UHFFFAOYSA-N
MW157.12 g/mol
LogP-0.24
Rot. Bonds2

About 3,4-dihydropyrrole-2,2-dicarboxylic acid

3,4-dihydropyrrole-2,2-dicarboxylic acid (PubChem CID 175761673) has the molecular formula C6H7NO4 and a molecular weight of 157.12 g/mol. Its IUPAC name is 3,4-dihydropyrrole-2,2-dicarboxylic acid.

Molecular Properties

Compound Name3,4-dihydropyrrole-2,2-dicarboxylic acid
PubChem CID175761673
Molecular FormulaC6H7NO4
Molecular Weight157.12 g/mol
Exact Mass157.04
IUPAC Name3,4-dihydropyrrole-2,2-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)CCC=N1
InChIInChI=1S/C6H7NO4/c8-4(9)6(5(10)11)2-1-3-7-6/h3H,1-2H2,(H,8,9)(H,10,11)
InChIKeyCREWOABHUULMER-UHFFFAOYSA-N
XLogP-0.24
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.12
LogP ≤ 5-0.24
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 3,4-dihydropyrrole-2,2-dicarboxylic acid?
The IUPAC name of 3,4-dihydropyrrole-2,2-dicarboxylic acid (CID 175761673) is 3,4-dihydropyrrole-2,2-dicarboxylic acid.
What is the SMILES notation for 3,4-dihydropyrrole-2,2-dicarboxylic acid?
The canonical SMILES for 3,4-dihydropyrrole-2,2-dicarboxylic acid is O=C(O)C1(C(=O)O)CCC=N1.
What is the InChIKey of 3,4-dihydropyrrole-2,2-dicarboxylic acid?
The InChIKey is CREWOABHUULMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO4/c8-4(9)6(5(10)11)2-1-3-7-6/h3H,1-2H2,(H,8,9)(H,10,11).
What are the key properties of 3,4-dihydropyrrole-2,2-dicarboxylic acid?
3,4-dihydropyrrole-2,2-dicarboxylic acid has a molecular weight of 157.12 g/mol, XLogP of -0.24, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydropyrrole-2,2-dicarboxylic acid is sourced from PubChem (CID 175761673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).