1-acetyl-2,5-dihydropyrrole-2-carboxylic acid

C7H9NO3 — CID 549281

IUPAC1-acetyl-2,5-dihydropyrrole-2-carboxylic acid
SMILESCC(=O)N1CC=CC1C(=O)O
InChIInChI=1S/C7H9NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h2-3,6H,4H2,1H3,(H,10,11)
InChIKeyVBHKUSGNBBQVID-UHFFFAOYSA-N
MW155.15 g/mol
LogP-0.14
Rot. Bonds1

About 1-acetyl-2,5-dihydropyrrole-2-carboxylic acid

1-acetyl-2,5-dihydropyrrole-2-carboxylic acid (PubChem CID 549281) has the molecular formula C7H9NO3 and a molecular weight of 155.15 g/mol. Its IUPAC name is 1-acetyl-2,5-dihydropyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-acetyl-2,5-dihydropyrrole-2-carboxylic acid
PubChem CID549281
Molecular FormulaC7H9NO3
Molecular Weight155.15 g/mol
Exact Mass155.06
IUPAC Name1-acetyl-2,5-dihydropyrrole-2-carboxylic acid
SMILESCC(=O)N1CC=CC1C(=O)O
InChIInChI=1S/C7H9NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h2-3,6H,4H2,1H3,(H,10,11)
InChIKeyVBHKUSGNBBQVID-UHFFFAOYSA-N
XLogP-0.14
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.15
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-2,5-dihydropyrrole-2-carboxylic acid?
The IUPAC name of 1-acetyl-2,5-dihydropyrrole-2-carboxylic acid (CID 549281) is 1-acetyl-2,5-dihydropyrrole-2-carboxylic acid.
What is the SMILES notation for 1-acetyl-2,5-dihydropyrrole-2-carboxylic acid?
The canonical SMILES for 1-acetyl-2,5-dihydropyrrole-2-carboxylic acid is CC(=O)N1CC=CC1C(=O)O.
What is the InChIKey of 1-acetyl-2,5-dihydropyrrole-2-carboxylic acid?
The InChIKey is VBHKUSGNBBQVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h2-3,6H,4H2,1H3,(H,10,11).
What are the key properties of 1-acetyl-2,5-dihydropyrrole-2-carboxylic acid?
1-acetyl-2,5-dihydropyrrole-2-carboxylic acid has a molecular weight of 155.15 g/mol, XLogP of -0.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-2,5-dihydropyrrole-2-carboxylic acid is sourced from PubChem (CID 549281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).