1-[3-(dimethylamino)-4-methylphenyl]-5-oxopyrrolidine-3-carbonitrile

C14H17N3O — CID 115379167

IUPAC1-[3-(dimethylamino)-4-methylphenyl]-5-oxopyrrolidine-3-carbonitrile
SMILESCc1ccc(N2CC(C#N)CC2=O)cc1N(C)C
InChIInChI=1S/C14H17N3O/c1-10-4-5-12(7-13(10)16(2)3)17-9-11(8-15)6-14(17)18/h4-5,7,11H,6,9H2,1-3H3
InChIKeyHDTWRTKAESMCCB-UHFFFAOYSA-N
MW243.31 g/mol
LogP1.94
Rot. Bonds2

About 1-[3-(dimethylamino)-4-methylphenyl]-5-oxopyrrolidine-3-carbonitrile

1-[3-(dimethylamino)-4-methylphenyl]-5-oxopyrrolidine-3-carbonitrile (PubChem CID 115379167) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 1-[3-(dimethylamino)-4-methylphenyl]-5-oxopyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-[3-(dimethylamino)-4-methylphenyl]-5-oxopyrrolidine-3-carbonitrile
PubChem CID115379167
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name1-[3-(dimethylamino)-4-methylphenyl]-5-oxopyrrolidine-3-carbonitrile
SMILESCc1ccc(N2CC(C#N)CC2=O)cc1N(C)C
InChIInChI=1S/C14H17N3O/c1-10-4-5-12(7-13(10)16(2)3)17-9-11(8-15)6-14(17)18/h4-5,7,11H,6,9H2,1-3H3
InChIKeyHDTWRTKAESMCCB-UHFFFAOYSA-N
XLogP1.94
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-ethyl-4-methylphenyl)-5-oxopyrrolidine-3-carbonitrile
CID 114250549
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
1-[3-(dimethylamino)-4-methylphenyl]-3-(methylamino)pyrrolidin-2-one
CID 115378411
1-[4-(dimethylamino)-3-fluorophenyl]-4-hydroxypyrrolidin-2-one
CID 168702104
3-(cyclopropylamino)-1-[3-(dimethylamino)-4-methylphenyl]pyrrolidin-2-one
CID 115379182
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-(dimethylamino)-4-methylphenyl]-5-oxopyrrolidine-3-carbonitrile?
The IUPAC name of 1-[3-(dimethylamino)-4-methylphenyl]-5-oxopyrrolidine-3-carbonitrile (CID 115379167) is 1-[3-(dimethylamino)-4-methylphenyl]-5-oxopyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-[3-(dimethylamino)-4-methylphenyl]-5-oxopyrrolidine-3-carbonitrile?
The canonical SMILES for 1-[3-(dimethylamino)-4-methylphenyl]-5-oxopyrrolidine-3-carbonitrile is Cc1ccc(N2CC(C#N)CC2=O)cc1N(C)C.
What is the InChIKey of 1-[3-(dimethylamino)-4-methylphenyl]-5-oxopyrrolidine-3-carbonitrile?
The InChIKey is HDTWRTKAESMCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-10-4-5-12(7-13(10)16(2)3)17-9-11(8-15)6-14(17)18/h4-5,7,11H,6,9H2,1-3H3.
What are the key properties of 1-[3-(dimethylamino)-4-methylphenyl]-5-oxopyrrolidine-3-carbonitrile?
1-[3-(dimethylamino)-4-methylphenyl]-5-oxopyrrolidine-3-carbonitrile has a molecular weight of 243.31 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)-4-methylphenyl]-5-oxopyrrolidine-3-carbonitrile is sourced from PubChem (CID 115379167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).