1-(4-methylphenyl)-5-oxo-2-phenylpyrrolidine-2-carbonitrile

C18H16N2O — CID 3400758

IUPAC1-(4-methylphenyl)-5-oxo-2-phenylpyrrolidine-2-carbonitrile
SMILESCc1ccc(N2C(=O)CCC2(C#N)c2ccccc2)cc1
InChIInChI=1S/C18H16N2O/c1-14-7-9-16(10-8-14)20-17(21)11-12-18(20,13-19)15-5-3-2-4-6-15/h2-10H,11-12H2,1H3
InChIKeyXFHZHMCQRMNDPT-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.54
Rot. Bonds2

About 1-(4-methylphenyl)-5-oxo-2-phenylpyrrolidine-2-carbonitrile

1-(4-methylphenyl)-5-oxo-2-phenylpyrrolidine-2-carbonitrile (PubChem CID 3400758) has the molecular formula C18H16N2O and a molecular weight of 276.34 g/mol. Its IUPAC name is 1-(4-methylphenyl)-5-oxo-2-phenylpyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-(4-methylphenyl)-5-oxo-2-phenylpyrrolidine-2-carbonitrile
PubChem CID3400758
Molecular FormulaC18H16N2O
Molecular Weight276.34 g/mol
Exact Mass276.13
IUPAC Name1-(4-methylphenyl)-5-oxo-2-phenylpyrrolidine-2-carbonitrile
SMILESCc1ccc(N2C(=O)CCC2(C#N)c2ccccc2)cc1
InChIInChI=1S/C18H16N2O/c1-14-7-9-16(10-8-14)20-17(21)11-12-18(20,13-19)15-5-3-2-4-6-15/h2-10H,11-12H2,1H3
InChIKeyXFHZHMCQRMNDPT-UHFFFAOYSA-N
XLogP3.54
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-5-oxo-2-phenylpyrrolidine-2-carbonitrile?
The IUPAC name of 1-(4-methylphenyl)-5-oxo-2-phenylpyrrolidine-2-carbonitrile (CID 3400758) is 1-(4-methylphenyl)-5-oxo-2-phenylpyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-(4-methylphenyl)-5-oxo-2-phenylpyrrolidine-2-carbonitrile?
The canonical SMILES for 1-(4-methylphenyl)-5-oxo-2-phenylpyrrolidine-2-carbonitrile is Cc1ccc(N2C(=O)CCC2(C#N)c2ccccc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-5-oxo-2-phenylpyrrolidine-2-carbonitrile?
The InChIKey is XFHZHMCQRMNDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O/c1-14-7-9-16(10-8-14)20-17(21)11-12-18(20,13-19)15-5-3-2-4-6-15/h2-10H,11-12H2,1H3.
What are the key properties of 1-(4-methylphenyl)-5-oxo-2-phenylpyrrolidine-2-carbonitrile?
1-(4-methylphenyl)-5-oxo-2-phenylpyrrolidine-2-carbonitrile has a molecular weight of 276.34 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-5-oxo-2-phenylpyrrolidine-2-carbonitrile is sourced from PubChem (CID 3400758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).