2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]benzonitrile

C18H18N2O2 — CID 8001631

IUPAC2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]benzonitrile
SMILESCc1cc(C(=O)COc2ccccc2C#N)c(C)n1C1CC1
InChIInChI=1S/C18H18N2O2/c1-12-9-16(13(2)20(12)15-7-8-15)17(21)11-22-18-6-4-3-5-14(18)10-19/h3-6,9,15H,7-8,11H2,1-2H3
InChIKeyVECJDVCVLBUKNK-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.57
Rot. Bonds5

About 2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]benzonitrile

2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]benzonitrile (PubChem CID 8001631) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]benzonitrile
PubChem CID8001631
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]benzonitrile
SMILESCc1cc(C(=O)COc2ccccc2C#N)c(C)n1C1CC1
InChIInChI=1S/C18H18N2O2/c1-12-9-16(13(2)20(12)15-7-8-15)17(21)11-22-18-6-4-3-5-14(18)10-19/h3-6,9,15H,7-8,11H2,1-2H3
InChIKeyVECJDVCVLBUKNK-UHFFFAOYSA-N
XLogP3.57
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]benzonitrile?
The IUPAC name of 2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]benzonitrile (CID 8001631) is 2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]benzonitrile?
The canonical SMILES for 2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]benzonitrile is Cc1cc(C(=O)COc2ccccc2C#N)c(C)n1C1CC1.
What is the InChIKey of 2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]benzonitrile?
The InChIKey is VECJDVCVLBUKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-12-9-16(13(2)20(12)15-7-8-15)17(21)11-22-18-6-4-3-5-14(18)10-19/h3-6,9,15H,7-8,11H2,1-2H3.
What are the key properties of 2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]benzonitrile?
2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]benzonitrile has a molecular weight of 294.35 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 8001631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).