1-acetyl-4-hydroxy-2,5-dihydropyrrole-3-carbonitrile

C7H8N2O2 — CID 13000405

IUPAC1-acetyl-4-hydroxy-2,5-dihydropyrrole-3-carbonitrile
SMILESCC(=O)N1CC(O)=C(C#N)C1
InChIInChI=1S/C7H8N2O2/c1-5(10)9-3-6(2-8)7(11)4-9/h11H,3-4H2,1H3
InChIKeyBPSGAFXSNZOPFF-UHFFFAOYSA-N
MW152.15 g/mol
LogP0.18
Rot. Bonds

About 1-acetyl-4-hydroxy-2,5-dihydropyrrole-3-carbonitrile

1-acetyl-4-hydroxy-2,5-dihydropyrrole-3-carbonitrile (PubChem CID 13000405) has the molecular formula C7H8N2O2 and a molecular weight of 152.15 g/mol. Its IUPAC name is 1-acetyl-4-hydroxy-2,5-dihydropyrrole-3-carbonitrile.

Molecular Properties

Compound Name1-acetyl-4-hydroxy-2,5-dihydropyrrole-3-carbonitrile
PubChem CID13000405
Molecular FormulaC7H8N2O2
Molecular Weight152.15 g/mol
Exact Mass152.06
IUPAC Name1-acetyl-4-hydroxy-2,5-dihydropyrrole-3-carbonitrile
SMILESCC(=O)N1CC(O)=C(C#N)C1
InChIInChI=1S/C7H8N2O2/c1-5(10)9-3-6(2-8)7(11)4-9/h11H,3-4H2,1H3
InChIKeyBPSGAFXSNZOPFF-UHFFFAOYSA-N
XLogP0.18
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-4-hydroxy-2,5-dihydropyrrole-3-carbonitrile?
The IUPAC name of 1-acetyl-4-hydroxy-2,5-dihydropyrrole-3-carbonitrile (CID 13000405) is 1-acetyl-4-hydroxy-2,5-dihydropyrrole-3-carbonitrile.
What is the SMILES notation for 1-acetyl-4-hydroxy-2,5-dihydropyrrole-3-carbonitrile?
The canonical SMILES for 1-acetyl-4-hydroxy-2,5-dihydropyrrole-3-carbonitrile is CC(=O)N1CC(O)=C(C#N)C1.
What is the InChIKey of 1-acetyl-4-hydroxy-2,5-dihydropyrrole-3-carbonitrile?
The InChIKey is BPSGAFXSNZOPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2/c1-5(10)9-3-6(2-8)7(11)4-9/h11H,3-4H2,1H3.
What are the key properties of 1-acetyl-4-hydroxy-2,5-dihydropyrrole-3-carbonitrile?
1-acetyl-4-hydroxy-2,5-dihydropyrrole-3-carbonitrile has a molecular weight of 152.15 g/mol, XLogP of 0.18, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-4-hydroxy-2,5-dihydropyrrole-3-carbonitrile is sourced from PubChem (CID 13000405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).