2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]acetonitrile

C16H18N2 — CID 12951925

IUPAC2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]acetonitrile
SMILESCc1cc(CC#N)c(C)n1CCc1ccccc1
InChIInChI=1S/C16H18N2/c1-13-12-16(8-10-17)14(2)18(13)11-9-15-6-4-3-5-7-15/h3-7,12H,8-9,11H2,1-2H3
InChIKeyGJWHDYHNPKZKLO-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.41
Rot. Bonds4

About 2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]acetonitrile

2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]acetonitrile (PubChem CID 12951925) has the molecular formula C16H18N2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]acetonitrile
PubChem CID12951925
Molecular FormulaC16H18N2
Molecular Weight238.33 g/mol
Exact Mass238.15
IUPAC Name2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]acetonitrile
SMILESCc1cc(CC#N)c(C)n1CCc1ccccc1
InChIInChI=1S/C16H18N2/c1-13-12-16(8-10-17)14(2)18(13)11-9-15-6-4-3-5-7-15/h3-7,12H,8-9,11H2,1-2H3
InChIKeyGJWHDYHNPKZKLO-UHFFFAOYSA-N
XLogP3.41
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]acetonitrile?
The IUPAC name of 2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]acetonitrile (CID 12951925) is 2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]acetonitrile.
What is the SMILES notation for 2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]acetonitrile?
The canonical SMILES for 2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]acetonitrile is Cc1cc(CC#N)c(C)n1CCc1ccccc1.
What is the InChIKey of 2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]acetonitrile?
The InChIKey is GJWHDYHNPKZKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2/c1-13-12-16(8-10-17)14(2)18(13)11-9-15-6-4-3-5-7-15/h3-7,12H,8-9,11H2,1-2H3.
What are the key properties of 2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]acetonitrile?
2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]acetonitrile has a molecular weight of 238.33 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]acetonitrile is sourced from PubChem (CID 12951925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).