1-(3-ethyl-4-methylphenyl)-5-oxopyrrolidine-3-carbonitrile

C14H16N2O — CID 114250549

IUPAC1-(3-ethyl-4-methylphenyl)-5-oxopyrrolidine-3-carbonitrile
SMILESCCc1cc(N2CC(C#N)CC2=O)ccc1C
InChIInChI=1S/C14H16N2O/c1-3-12-7-13(5-4-10(12)2)16-9-11(8-15)6-14(16)17/h4-5,7,11H,3,6,9H2,1-2H3
InChIKeyHVFHXQDUPIUKOW-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.43
Rot. Bonds2

About 1-(3-ethyl-4-methylphenyl)-5-oxopyrrolidine-3-carbonitrile

1-(3-ethyl-4-methylphenyl)-5-oxopyrrolidine-3-carbonitrile (PubChem CID 114250549) has the molecular formula C14H16N2O and a molecular weight of 228.29 g/mol. Its IUPAC name is 1-(3-ethyl-4-methylphenyl)-5-oxopyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-(3-ethyl-4-methylphenyl)-5-oxopyrrolidine-3-carbonitrile
PubChem CID114250549
Molecular FormulaC14H16N2O
Molecular Weight228.29 g/mol
Exact Mass228.13
IUPAC Name1-(3-ethyl-4-methylphenyl)-5-oxopyrrolidine-3-carbonitrile
SMILESCCc1cc(N2CC(C#N)CC2=O)ccc1C
InChIInChI=1S/C14H16N2O/c1-3-12-7-13(5-4-10(12)2)16-9-11(8-15)6-14(16)17/h4-5,7,11H,3,6,9H2,1-2H3
InChIKeyHVFHXQDUPIUKOW-UHFFFAOYSA-N
XLogP2.43
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(dimethylamino)-4-methylphenyl]-5-oxopyrrolidine-3-carbonitrile
CID 115379167
4-(4-cyano-2-oxopyrrolidin-1-yl)benzene-1,2-dicarbonitrile
CID 107794229
(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonitrile
CID 42260431
1-(3-amino-4-methylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501179
4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methylbenzonitrile
CID 168501074
1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidine-3-carbonitrile
CID 82042476
methyl 4-(4-cyano-2-oxopyrrolidin-1-yl)benzoate
CID 82041731
N-(cyanomethyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17082306
1-[(2,5-dimethylphenyl)methyl]-2-oxopiperidine-4-carbonitrile
CID 116838001
4-ethynyl-1-(2-methyl-1H-indol-5-yl)pyrrolidin-2-one
CID 168501334
4-ethynyl-1-(4-methylphenyl)pyrrolidin-2-one
CID 168501132
4-(4-amino-2-oxopyrrolidin-1-yl)-2-methylbenzonitrile
CID 168699726

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-4-methylphenyl)-5-oxopyrrolidine-3-carbonitrile?
The IUPAC name of 1-(3-ethyl-4-methylphenyl)-5-oxopyrrolidine-3-carbonitrile (CID 114250549) is 1-(3-ethyl-4-methylphenyl)-5-oxopyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-(3-ethyl-4-methylphenyl)-5-oxopyrrolidine-3-carbonitrile?
The canonical SMILES for 1-(3-ethyl-4-methylphenyl)-5-oxopyrrolidine-3-carbonitrile is CCc1cc(N2CC(C#N)CC2=O)ccc1C.
What is the InChIKey of 1-(3-ethyl-4-methylphenyl)-5-oxopyrrolidine-3-carbonitrile?
The InChIKey is HVFHXQDUPIUKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-3-12-7-13(5-4-10(12)2)16-9-11(8-15)6-14(16)17/h4-5,7,11H,3,6,9H2,1-2H3.
What are the key properties of 1-(3-ethyl-4-methylphenyl)-5-oxopyrrolidine-3-carbonitrile?
1-(3-ethyl-4-methylphenyl)-5-oxopyrrolidine-3-carbonitrile has a molecular weight of 228.29 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-4-methylphenyl)-5-oxopyrrolidine-3-carbonitrile is sourced from PubChem (CID 114250549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).