1-(2-cyanoethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carbonitrile

C8H7N3O2 — CID 23264306

IUPAC1-(2-cyanoethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carbonitrile
SMILESN#CCCN1CC(C#N)=C(O)C1=O
InChIInChI=1S/C8H7N3O2/c9-2-1-3-11-5-6(4-10)7(12)8(11)13/h12H,1,3,5H2
InChIKeyNHIFTDDUWKLYEI-UHFFFAOYSA-N
MW177.16 g/mol
LogP0.08
Rot. Bonds2

About 1-(2-cyanoethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carbonitrile

1-(2-cyanoethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carbonitrile (PubChem CID 23264306) has the molecular formula C8H7N3O2 and a molecular weight of 177.16 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name1-(2-cyanoethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carbonitrile
PubChem CID23264306
Molecular FormulaC8H7N3O2
Molecular Weight177.16 g/mol
Exact Mass177.05
IUPAC Name1-(2-cyanoethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carbonitrile
SMILESN#CCCN1CC(C#N)=C(O)C1=O
InChIInChI=1S/C8H7N3O2/c9-2-1-3-11-5-6(4-10)7(12)8(11)13/h12H,1,3,5H2
InChIKeyNHIFTDDUWKLYEI-UHFFFAOYSA-N
XLogP0.08
TPSA88.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carbonitrile?
The IUPAC name of 1-(2-cyanoethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carbonitrile (CID 23264306) is 1-(2-cyanoethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carbonitrile.
What is the SMILES notation for 1-(2-cyanoethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carbonitrile?
The canonical SMILES for 1-(2-cyanoethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carbonitrile is N#CCCN1CC(C#N)=C(O)C1=O.
What is the InChIKey of 1-(2-cyanoethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carbonitrile?
The InChIKey is NHIFTDDUWKLYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O2/c9-2-1-3-11-5-6(4-10)7(12)8(11)13/h12H,1,3,5H2.
What are the key properties of 1-(2-cyanoethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carbonitrile?
1-(2-cyanoethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carbonitrile has a molecular weight of 177.16 g/mol, XLogP of 0.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carbonitrile is sourced from PubChem (CID 23264306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).