1-(3-acetyl-5-amino-2,4-dihydropyrrol-3-yl)ethanone

C8H12N2O2 — CID 70138292

IUPAC1-(3-acetyl-5-amino-2,4-dihydropyrrol-3-yl)ethanone
SMILESCC(=O)C1(C(C)=O)CN=C(N)C1
InChIInChI=1S/C8H12N2O2/c1-5(11)8(6(2)12)3-7(9)10-4-8/h3-4H2,1-2H3,(H2,9,10)
InChIKeyQGSJJHRICSSSQC-UHFFFAOYSA-N
MW168.20 g/mol
LogP-0.09
Rot. Bonds2

About 1-(3-acetyl-5-amino-2,4-dihydropyrrol-3-yl)ethanone

1-(3-acetyl-5-amino-2,4-dihydropyrrol-3-yl)ethanone (PubChem CID 70138292) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 1-(3-acetyl-5-amino-2,4-dihydropyrrol-3-yl)ethanone.

Molecular Properties

Compound Name1-(3-acetyl-5-amino-2,4-dihydropyrrol-3-yl)ethanone
PubChem CID70138292
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name1-(3-acetyl-5-amino-2,4-dihydropyrrol-3-yl)ethanone
SMILESCC(=O)C1(C(C)=O)CN=C(N)C1
InChIInChI=1S/C8H12N2O2/c1-5(11)8(6(2)12)3-7(9)10-4-8/h3-4H2,1-2H3,(H2,9,10)
InChIKeyQGSJJHRICSSSQC-UHFFFAOYSA-N
XLogP-0.09
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-(3-acetyl-5-amino-2,4-dihydropyrrol-3-yl)ethanone?
The IUPAC name of 1-(3-acetyl-5-amino-2,4-dihydropyrrol-3-yl)ethanone (CID 70138292) is 1-(3-acetyl-5-amino-2,4-dihydropyrrol-3-yl)ethanone.
What is the SMILES notation for 1-(3-acetyl-5-amino-2,4-dihydropyrrol-3-yl)ethanone?
The canonical SMILES for 1-(3-acetyl-5-amino-2,4-dihydropyrrol-3-yl)ethanone is CC(=O)C1(C(C)=O)CN=C(N)C1.
What is the InChIKey of 1-(3-acetyl-5-amino-2,4-dihydropyrrol-3-yl)ethanone?
The InChIKey is QGSJJHRICSSSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-5(11)8(6(2)12)3-7(9)10-4-8/h3-4H2,1-2H3,(H2,9,10).
What are the key properties of 1-(3-acetyl-5-amino-2,4-dihydropyrrol-3-yl)ethanone?
1-(3-acetyl-5-amino-2,4-dihydropyrrol-3-yl)ethanone has a molecular weight of 168.20 g/mol, XLogP of -0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetyl-5-amino-2,4-dihydropyrrol-3-yl)ethanone is sourced from PubChem (CID 70138292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).