4,5-dimethyl-2-oxo-5-(2-phenylethoxy)-1H-pyrrole-3-carbonitrile

C15H16N2O2 — CID 10848675

IUPAC4,5-dimethyl-2-oxo-5-(2-phenylethoxy)-1H-pyrrole-3-carbonitrile
SMILESCC1=C(C#N)C(=O)NC1(C)OCCc1ccccc1
InChIInChI=1S/C15H16N2O2/c1-11-13(10-16)14(18)17-15(11,2)19-9-8-12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,17,18)
InChIKeyZZXUIPXWWAYMHM-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.93
Rot. Bonds4

About 4,5-dimethyl-2-oxo-5-(2-phenylethoxy)-1H-pyrrole-3-carbonitrile

4,5-dimethyl-2-oxo-5-(2-phenylethoxy)-1H-pyrrole-3-carbonitrile (PubChem CID 10848675) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is 4,5-dimethyl-2-oxo-5-(2-phenylethoxy)-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name4,5-dimethyl-2-oxo-5-(2-phenylethoxy)-1H-pyrrole-3-carbonitrile
PubChem CID10848675
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Name4,5-dimethyl-2-oxo-5-(2-phenylethoxy)-1H-pyrrole-3-carbonitrile
SMILESCC1=C(C#N)C(=O)NC1(C)OCCc1ccccc1
InChIInChI=1S/C15H16N2O2/c1-11-13(10-16)14(18)17-15(11,2)19-9-8-12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,17,18)
InChIKeyZZXUIPXWWAYMHM-UHFFFAOYSA-N
XLogP1.93
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-oxo-5-(2-phenylethoxy)-1H-pyrrole-3-carbonitrile?
The IUPAC name of 4,5-dimethyl-2-oxo-5-(2-phenylethoxy)-1H-pyrrole-3-carbonitrile (CID 10848675) is 4,5-dimethyl-2-oxo-5-(2-phenylethoxy)-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 4,5-dimethyl-2-oxo-5-(2-phenylethoxy)-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 4,5-dimethyl-2-oxo-5-(2-phenylethoxy)-1H-pyrrole-3-carbonitrile is CC1=C(C#N)C(=O)NC1(C)OCCc1ccccc1.
What is the InChIKey of 4,5-dimethyl-2-oxo-5-(2-phenylethoxy)-1H-pyrrole-3-carbonitrile?
The InChIKey is ZZXUIPXWWAYMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-11-13(10-16)14(18)17-15(11,2)19-9-8-12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,17,18).
What are the key properties of 4,5-dimethyl-2-oxo-5-(2-phenylethoxy)-1H-pyrrole-3-carbonitrile?
4,5-dimethyl-2-oxo-5-(2-phenylethoxy)-1H-pyrrole-3-carbonitrile has a molecular weight of 256.31 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-oxo-5-(2-phenylethoxy)-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 10848675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).