5-ethoxy-4,5-dimethyl-2-oxo-1H-pyrrole-3-carbonitrile

C9H12N2O2 — CID 12650891

IUPAC5-ethoxy-4,5-dimethyl-2-oxo-1H-pyrrole-3-carbonitrile
SMILESCCOC1(C)NC(=O)C(C#N)=C1C
InChIInChI=1S/C9H12N2O2/c1-4-13-9(3)6(2)7(5-10)8(12)11-9/h4H2,1-3H3,(H,11,12)
InChIKeyADUMVNQFYMUYGK-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.71
Rot. Bonds2

About 5-ethoxy-4,5-dimethyl-2-oxo-1H-pyrrole-3-carbonitrile

5-ethoxy-4,5-dimethyl-2-oxo-1H-pyrrole-3-carbonitrile (PubChem CID 12650891) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 5-ethoxy-4,5-dimethyl-2-oxo-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name5-ethoxy-4,5-dimethyl-2-oxo-1H-pyrrole-3-carbonitrile
PubChem CID12650891
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name5-ethoxy-4,5-dimethyl-2-oxo-1H-pyrrole-3-carbonitrile
SMILESCCOC1(C)NC(=O)C(C#N)=C1C
InChIInChI=1S/C9H12N2O2/c1-4-13-9(3)6(2)7(5-10)8(12)11-9/h4H2,1-3H3,(H,11,12)
InChIKeyADUMVNQFYMUYGK-UHFFFAOYSA-N
XLogP0.71
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-4,5-dimethyl-2-oxo-1H-pyrrole-3-carbonitrile?
The IUPAC name of 5-ethoxy-4,5-dimethyl-2-oxo-1H-pyrrole-3-carbonitrile (CID 12650891) is 5-ethoxy-4,5-dimethyl-2-oxo-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 5-ethoxy-4,5-dimethyl-2-oxo-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 5-ethoxy-4,5-dimethyl-2-oxo-1H-pyrrole-3-carbonitrile is CCOC1(C)NC(=O)C(C#N)=C1C.
What is the InChIKey of 5-ethoxy-4,5-dimethyl-2-oxo-1H-pyrrole-3-carbonitrile?
The InChIKey is ADUMVNQFYMUYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-4-13-9(3)6(2)7(5-10)8(12)11-9/h4H2,1-3H3,(H,11,12).
What are the key properties of 5-ethoxy-4,5-dimethyl-2-oxo-1H-pyrrole-3-carbonitrile?
5-ethoxy-4,5-dimethyl-2-oxo-1H-pyrrole-3-carbonitrile has a molecular weight of 180.21 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-4,5-dimethyl-2-oxo-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 12650891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).